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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:53:19 UTC

Update Date

2021-09-24 20:53:19 UTC

HMDB ID

HMDB0304886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fosnetupitant

Description

Fosnetupitant belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review very few articles have been published on Fosnetupitant.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242122542D          

 47 50  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.4269   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2393   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0518   -1.4132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8643   -1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9085   -0.6008    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.1951   -2.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 47  1  0  0  0  0
M  CHG  2  38   1  44  -1
M  END

HMDB0304886
     RDKit          3D
Fosnetupitant
 82 85  0  0  0  0  0  0  0  0999 V2000
    0.7798   -2.8249   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -2.1636   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -2.8724   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -2.2829   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.9437   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.2337   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.8250   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.0351   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    0.3182   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.1583    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.4293   -0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    1.1646    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.1307    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2913   -0.3057 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3714   -0.7035   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    0.3590    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.5499    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8392   -0.5109    2.3595 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.7915    0.5901    1.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -1.9709    2.1454 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.4668   -0.3364    4.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    1.5451   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.8802   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.6805    1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.3694    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    0.4869    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.0687    0.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -0.8107    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.4013    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.0981   -0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.1657    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.5598    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -1.6496    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.1926    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438    0.1057   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0940    0.2781   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944   -0.5112   -3.5030 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431   -0.3167   -2.9934 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.5635   -3.3439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    0.7353   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    0.8281    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6768    1.2040    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    1.4045    3.0592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722    2.3779    1.4296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5805    0.1341    1.8426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    0.5614    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -2.1773   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -3.2721   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3805   -3.9215   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -2.8381   -4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.4786   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.8421   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.1054   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.0221    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.9710    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.7564    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -0.6974    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6541    1.3837    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784   -0.1170    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    2.3855   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.5334   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8502   -2.0861    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -2.1200    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -2.0832    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -0.1881   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7825    0.9610   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    0.6277    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 42 47  2  0
  7  2  1  0
 26  8  1  0
 47 34  1  0
 23 11  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  9 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 41 81  1  0
 47 82  1  0
M  CHG  2  14   1  20  -1
M  END


  Mrv1652309242122542D          

 47 50  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.4269   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2393   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0518   -1.4132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8643   -1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9085   -0.6008    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.1951   -2.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 47  1  0  0  0  0
M  CHG  2  38   1  44  -1
M  END
> <DATABASE_ID>
HMDB0304886

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)

> <INCHI_KEY>
HZIYEEMJNBKMJH-UHFFFAOYSA-N

> <FORMULA>
C31H35F6N4O5P

> <MOLECULAR_WEIGHT>
688.608

> <EXACT_MASS>
688.224926219

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.919380570357646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonooxy)methyl]-1-methylpiperazin-1-ium

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.7598765654018802

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.141104544009081

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894781000143852

> <JCHEM_PKA_STRONGEST_BASIC>
5.482910069271095

> <JCHEM_POLAR_SURFACE_AREA>
106.03

> <JCHEM_REFRACTIVITY>
175.361

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonooxy)methyl]-1-methylpiperazin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304886
     RDKit          3D
Fosnetupitant
 82 85  0  0  0  0  0  0  0  0999 V2000
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   -7.1733    1.5635   -3.3439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    0.7353   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    0.8281    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6768    1.2040    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    1.4045    3.0592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722    2.3779    1.4296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5805    0.1341    1.8426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    0.5614    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -2.1773   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -3.2721   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.7294   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.9215   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -2.8381   -4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.4786   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.8421   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.1054   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.0221    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.9710    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.7564    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -0.6974    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -0.6461   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -1.7152   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -0.5175   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.0931   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4784   -0.1170    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    2.3855   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.5334   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1514    1.4756   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.7725    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5584    1.5375    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2503   -2.0832    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1945    0.6277    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
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 18 20  1  0
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 14 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 42 47  2  0
  7  2  1  0
 26  8  1  0
 47 34  1  0
 23 11  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  9 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
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 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 41 81  1  0
 47 82  1  0
M  CHG  2  14   1  20  -1
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.461  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.541  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -8.002  -7.700   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -5.898  -8.264   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -7.438  -5.596   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       0.000  -7.700   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -2.104  -8.264   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -0.564  -5.596   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -13.337  -4.620   0.000  0.00  0.00           N+1
HETATM   39  C   UNK     0     -13.864  -6.067   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.853  -4.353   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.380  -2.905   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0     -16.897  -2.638   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0     -18.413  -2.371   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -16.629  -1.121   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0     -17.164  -4.155   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   10   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    2   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   25   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   38   47                                                       
CONECT   47   46   35                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0304886
HETATM    1  C1  UNL     1       0.780  -2.825  -0.781  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.057  -2.164  -1.821  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.591  -2.872  -2.884  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.408  -2.283  -3.850  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.657  -0.944  -3.687  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.132  -0.234  -2.640  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.314  -0.825  -1.675  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.323  -0.035  -0.669  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.689   0.318  -0.846  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.328   1.158   0.026  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.708   1.429  -0.072  1.00  0.00           N  
HETATM   12  C11 UNL     1       4.533   1.165   1.173  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.242  -0.131   0.705  1.00  0.00           C  
HETATM   14  N2  UNL     1       6.183   0.291  -0.306  1.00  0.00           N1+
HETATM   15  C13 UNL     1       6.371  -0.703  -1.354  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.481   0.359   0.424  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.450  -0.550   1.460  1.00  0.00           O  
HETATM   18  P1  UNL     1       8.839  -0.511   2.360  1.00  0.00           P  
HETATM   19  O2  UNL     1       9.792   0.590   1.999  1.00  0.00           O  
HETATM   20  O3  UNL     1       9.681  -1.971   2.145  1.00  0.00           O1-
HETATM   21  O4  UNL     1       8.467  -0.336   4.023  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.930   1.545  -0.905  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.468   1.880  -1.160  1.00  0.00           C  
HETATM   24  N3  UNL     1       1.639   1.681   1.100  1.00  0.00           N  
HETATM   25  C17 UNL     1       0.374   1.369   1.296  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.306   0.487   0.395  1.00  0.00           C  
HETATM   27  N4  UNL     1      -1.568   0.069   0.868  1.00  0.00           N  
HETATM   28  C19 UNL     1      -1.355  -0.811   2.064  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.828   0.401   0.380  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.113   1.098  -0.604  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.026  -0.166   1.152  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.972   0.560   2.491  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.012  -1.650   1.224  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.315   0.193   0.529  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.544   0.106  -0.822  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.795   0.375  -1.368  1.00  0.00           C  
HETATM   37  C27 UNL     1      -7.094   0.278  -2.820  1.00  0.00           C  
HETATM   38  F1  UNL     1      -6.194  -0.511  -3.503  1.00  0.00           F  
HETATM   39  F2  UNL     1      -8.343  -0.317  -2.993  1.00  0.00           F  
HETATM   40  F3  UNL     1      -7.173   1.564  -3.344  1.00  0.00           F  
HETATM   41  C28 UNL     1      -7.796   0.735  -0.477  1.00  0.00           C  
HETATM   42  C29 UNL     1      -7.583   0.828   0.873  1.00  0.00           C  
HETATM   43  C30 UNL     1      -8.677   1.204   1.810  1.00  0.00           C  
HETATM   44  F4  UNL     1      -8.161   1.404   3.059  1.00  0.00           F  
HETATM   45  F5  UNL     1      -9.272   2.378   1.430  1.00  0.00           F  
HETATM   46  F6  UNL     1      -9.580   0.134   1.843  1.00  0.00           F  
HETATM   47  C31 UNL     1      -6.347   0.561   1.404  1.00  0.00           C  
HETATM   48  H1  UNL     1       1.477  -2.177  -0.271  1.00  0.00           H  
HETATM   49  H2  UNL     1       0.029  -3.272  -0.054  1.00  0.00           H  
HETATM   50  H3  UNL     1       1.247  -3.729  -1.252  1.00  0.00           H  
HETATM   51  H4  UNL     1      -0.380  -3.922  -2.989  1.00  0.00           H  
HETATM   52  H5  UNL     1      -1.827  -2.838  -4.673  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.298  -0.479  -4.464  1.00  0.00           H  
HETATM   54  H7  UNL     1      -1.341   0.842  -2.571  1.00  0.00           H  
HETATM   55  H8  UNL     1       2.174  -0.105  -1.690  1.00  0.00           H  
HETATM   56  H9  UNL     1       3.898   1.022   2.028  1.00  0.00           H  
HETATM   57  H10 UNL     1       5.250   1.971   1.280  1.00  0.00           H  
HETATM   58  H11 UNL     1       4.409  -0.756   0.261  1.00  0.00           H  
HETATM   59  H12 UNL     1       5.645  -0.697   1.537  1.00  0.00           H  
HETATM   60  H13 UNL     1       5.600  -0.646  -2.139  1.00  0.00           H  
HETATM   61  H14 UNL     1       6.431  -1.715  -0.911  1.00  0.00           H  
HETATM   62  H15 UNL     1       7.361  -0.517  -1.816  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.305   0.093  -0.277  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.654   1.384   0.783  1.00  0.00           H  
HETATM   65  H18 UNL     1       7.478  -0.117   4.052  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.435   2.386  -0.402  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.395   1.533  -1.948  1.00  0.00           H  
HETATM   68  H21 UNL     1       4.410   3.000  -1.189  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.151   1.476  -2.134  1.00  0.00           H  
HETATM   70  H23 UNL     1      -0.202   1.773   2.150  1.00  0.00           H  
HETATM   71  H24 UNL     1      -0.595  -0.275   2.739  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.741  -1.673   1.685  1.00  0.00           H  
HETATM   73  H26 UNL     1      -2.195  -1.149   2.584  1.00  0.00           H  
HETATM   74  H27 UNL     1      -4.558   1.538   2.417  1.00  0.00           H  
HETATM   75  H28 UNL     1      -4.396   0.009   3.324  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.932   0.980   2.691  1.00  0.00           H  
HETATM   77  H30 UNL     1      -4.850  -2.086   0.570  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.110  -2.120   0.728  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.250  -2.083   2.211  1.00  0.00           H  
HETATM   80  H33 UNL     1      -4.765  -0.188  -1.539  1.00  0.00           H  
HETATM   81  H34 UNL     1      -8.782   0.961  -0.868  1.00  0.00           H  
HETATM   82  H35 UNL     1      -6.194   0.628   2.491  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    7
CONECT    3    4   51
CONECT    4    5    5   52
CONECT    5    6   53
CONECT    6    7    7   54
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   55
CONECT   10   11   24   24
CONECT   11   12   23
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   16   22
CONECT   15   60   61   62
CONECT   16   17   63   64
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   68   69
CONECT   24   25
CONECT   25   26   26   70
CONECT   26   27
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   30   31
CONECT   31   32   33   34
CONECT   32   74   75   76
CONECT   33   77   78   79
CONECT   34   35   35   47
CONECT   35   36   80
CONECT   36   37   41   41
CONECT   37   38   39   40
CONECT   41   42   81
CONECT   42   43   47   47
CONECT   43   44   45   46
CONECT   47   82
END

HMDB0304886
     RDKit          3D
Fosnetupitant
 82 85  0  0  0  0  0  0  0  0999 V2000
    0.7798   -2.8249   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -2.1636   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -2.8724   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -2.2829   -3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.9437   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.2337   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.8250   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.0351   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    0.3182   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.1583    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.4293   -0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    1.1646    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.1307    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2913   -0.3057 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3714   -0.7035   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    0.3590    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.5499    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8392   -0.5109    2.3595 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.7915    0.5901    1.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -1.9709    2.1454 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.4668   -0.3364    4.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    1.5451   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.8802   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    1.6805    1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.3694    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    0.4869    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.0687    0.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -0.8107    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.4013    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.0981   -0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.1657    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.5598    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -1.6496    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.1926    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438    0.1057   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    0.3746   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    0.2781   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944   -0.5112   -3.5030 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431   -0.3167   -2.9934 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.5635   -3.3439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    0.7353   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    0.8281    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6768    1.2040    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    1.4045    3.0592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722    2.3779    1.4296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5805    0.1341    1.8426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    0.5614    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -2.1773   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -3.2721   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.7294   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.9215   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -2.8381   -4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.4786   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.8421   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.1054   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.0221    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.9710    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.7564    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -0.6974    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -0.6461   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -1.7152   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -0.5175   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.0931   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541    1.3837    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784   -0.1170    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    2.3855   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    1.5334   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    2.9997   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    1.4756   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.7725    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -0.2752    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -1.6732    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.1493    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    1.5375    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    0.0094    3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.9796    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -2.0861    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -2.1200    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -2.0832    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -0.1881   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7825    0.9610   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    0.6277    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 42 47  2  0
  7  2  1  0
 26  8  1  0
 47 34  1  0
 23 11  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  9 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 41 81  1  0
 47 82  1  0
M  CHG  2  14   1  20  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₅F₆N₄O₅P

Average Molecular Weight

688.608

Monoisotopic Molecular Weight

688.224926219

IUPAC Name

4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonooxy)methyl]-1-methylpiperazin-1-ium

Traditional Name

4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonooxy)methyl]-1-methylpiperazin-1-ium

CAS Registry Number

Not Available

SMILES

CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1

InChI Identifier

InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)

InChI Key

HZIYEEMJNBKMJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

4-phenylpyridine
Pyridinylpiperazine
N-arylpiperazine
Trifluoromethylbenzene
Phenylacetamide
Phenylpropane
Dialkylarylamine
Aminopyridine
Toluene
N-methylpiperazine
N-alkylpiperazine
Monocyclic benzene moiety
Organic phosphoric acid derivative
Phosphoric acid ester
Pyridine
Imidolactam
Alkyl phosphate
Benzenoid
Tertiary carboxylic acid amide
Quaternary ammonium salt
Tetraalkylammonium salt
Heteroaromatic compound
Carboxamide group
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Alkyl halide
Organohalogen compound
Organic oxide
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic salt
Alkyl fluoride
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304886)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	1.76	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.36 m³·mol⁻¹	ChemAxon
Polarizability	63.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	247.842	32859911
AllCCS	[M+H-H2O]+	247.019	32859911
AllCCS	[M+Na]+	248.772	32859911
AllCCS	[M+NH4]+	248.57	32859911
AllCCS	[M-H]-	243.831	32859911
AllCCS	[M+Na-2H]-	245.941	32859911
AllCCS	[M+HCOO]-	248.336	32859911
DeepCCS	[M+H]+	229.48	30932474
DeepCCS	[M-H]-	227.085	30932474
DeepCCS	[M-2H]-	259.968	30932474
DeepCCS	[M+Na]+	235.393	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fosnetupitant,1TMS,isomer #1	CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3796.1	Semi standard non polar	33892256
Fosnetupitant,1TMS,isomer #1	CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3919.8	Standard non polar	33892256
Fosnetupitant,1TMS,isomer #1	CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	4503.2	Standard polar	33892256
Fosnetupitant,1TBDMS,isomer #1	CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3960.4	Semi standard non polar	33892256
Fosnetupitant,1TBDMS,isomer #1	CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	4117.2	Standard non polar	33892256
Fosnetupitant,1TBDMS,isomer #1	CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	4558.3	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

44208829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fosnetupitant

METLIN ID

Not Available

PubChem Compound

71544786

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Fosnetupitant (HMDB0304886)

MOL for HMDB0304886 (Fosnetupitant)

3D MOL for HMDB0304886 (Fosnetupitant)

3D SDF for HMDB0304886 (Fosnetupitant)

3D-SDF for HMDB0304886 (Fosnetupitant)

PDB for HMDB0304886 (Fosnetupitant)

3D PDB for HMDB0304886 (Fosnetupitant)

SMILES for HMDB0304886 (Fosnetupitant)

INCHI for HMDB0304886 (Fosnetupitant)

Structure for HMDB0304886 (Fosnetupitant)

3D Structure for HMDB0304886 (Fosnetupitant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized