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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:39:53 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242229

Secondary Accession Numbers

None

Metabolite Identification

Common Name

((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone

Description

((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone belongs to the class of organic compounds known as 2-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 2-position of a piperidine. Based on a literature review very few articles have been published on ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((2r,5r)-2-benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2h-1,2,3-triazol-2-yl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652308282120492D          

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    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0242229
     RDKit          3D
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)...
 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308282120492D          

 40 44  0  0  0  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 18 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242229

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H28F2N4O3/c1-2-18-40-28-17-16-27(19-22-6-4-3-5-7-22)36(21-28)30(38)37-34-20-29(35-37)31(39,23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h1,3-15,20,27-28,39H,16-19,21H2

> <INCHI_KEY>
GVLOFRPVRYAFKI-UHFFFAOYSA-N

> <FORMULA>
C31H28F2N4O3

> <MOLECULAR_WEIGHT>
542.587

> <EXACT_MASS>
542.212947104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.64668654230276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[2-benzyl-5-(prop-2-yn-1-yloxy)piperidine-1-carbonyl]-2H-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.991305310333335

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.687436854632864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5063759047768532

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
148.60139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[2-benzyl-5-(prop-2-yn-1-yloxy)piperidine-1-carbonyl]-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242229
     RDKit          3D
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)...
 68 72  0  0  0  0  0  0  0  0999 V2000
   -1.4650    4.8937   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    4.4812    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    3.9728    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    2.5848    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271    2.1924   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355    1.5560   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.2923   -2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.6788   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -0.9392   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.9068    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.4299    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -2.3377    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -3.6848    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -4.1231    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -3.2557    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.0570   -1.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.8972   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -2.1341   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.3381   -0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.8847   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    0.9497   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.3330   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.7986   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -2.2199    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -0.3650    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -0.7753    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -0.4075    3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.3836    3.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.7642    5.0043 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.7998    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    0.4266    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.5246   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -1.5614   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.3710   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -0.0672   -3.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    0.1780   -4.5427 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    0.9725   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7695   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.0903   -0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.3452   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    5.2463   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    4.3979   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    4.2151    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    3.1245   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406    2.2848   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    1.3581   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.5126   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -0.1307   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.6184   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -0.0327    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -1.3877   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.3781    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -2.0168    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -4.4237    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -5.1821    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -3.6029   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.8483    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -2.4863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -1.3921    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.7426    4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    1.4163    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.7666    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.5980   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967   -2.2028   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    2.0196   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    1.6313   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.7645   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.4582    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 22 39  2  0
 16 40  1  0
 40  5  1  0
 15 10  1  0
 39 19  1  0
 31 25  1  0
 38 32  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 37 65  1  0
 38 66  1  0
 40 67  1  0
 40 68  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.580  -7.835   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.088  -7.835   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.342 -10.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.247 -11.792   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.620 -13.198   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.526 -14.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.057 -14.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.683 -12.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.778 -11.631   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -3.962 -15.529   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0      -1.587  -9.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.994 -10.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.240  -9.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.079  -7.830   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.672  -7.204   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.426  -8.109   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      -5.325  -6.925   0.000  0.00  0.00           F+0
HETATM   33  O   UNK     0       0.904 -11.451   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   26   33                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   18   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   18                                                            
CONECT   34    8   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0242229
HETATM    1  C1  UNL     1      -1.465   4.894  -0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.574   4.481   0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.922   3.973   0.568  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.966   2.585   0.455  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.627   2.192  -0.859  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.836   1.556  -1.464  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.553   0.292  -2.219  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.843  -0.679  -1.314  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.590  -0.939  -0.052  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.845  -1.907   0.810  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.936  -1.430   1.739  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.251  -2.338   2.534  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.481  -3.685   2.391  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.395  -4.123   1.455  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.103  -3.256   0.637  1.00  0.00           C  
HETATM   16  N1  UNL     1      -2.561  -0.057  -1.001  1.00  0.00           N  
HETATM   17  C15 UNL     1      -1.428  -0.897  -0.917  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.582  -2.134  -1.117  1.00  0.00           O  
HETATM   19  N2  UNL     1      -0.155  -0.338  -0.613  1.00  0.00           N  
HETATM   20  N3  UNL     1       0.214   0.885  -0.375  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.534   0.950  -0.133  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.026  -0.333  -0.227  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.449  -0.799  -0.047  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.371  -2.220   0.057  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.013  -0.365   1.250  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.397  -0.775   2.439  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.878  -0.407   3.670  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.990   0.384   3.807  1.00  0.00           C  
HETATM   29  F1  UNL     1       5.490   0.764   5.004  1.00  0.00           F  
HETATM   30  C23 UNL     1       5.614   0.800   2.656  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.126   0.427   1.396  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.286  -0.525  -1.216  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.876  -1.561  -1.954  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.659  -1.371  -3.054  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.876  -0.067  -3.457  1.00  0.00           C  
HETATM   36  F2  UNL     1       6.645   0.178  -4.543  1.00  0.00           F  
HETATM   37  C29 UNL     1       5.304   0.972  -2.746  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.515   0.770  -1.635  1.00  0.00           C  
HETATM   39  N4  UNL     1       0.960  -1.090  -0.522  1.00  0.00           N  
HETATM   40  C31 UNL     1      -2.412   1.345  -0.788  1.00  0.00           C  
HETATM   41  H1  UNL     1      -0.487   5.246  -0.258  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.683   4.398  -0.115  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.171   4.215   1.621  1.00  0.00           H  
HETATM   44  H4  UNL     1      -3.411   3.125  -1.466  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.341   2.285  -2.144  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.592   1.358  -0.662  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.933   0.513  -3.098  1.00  0.00           H  
HETATM   48  H8  UNL     1      -5.501  -0.131  -2.578  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.671  -1.618  -1.856  1.00  0.00           H  
HETATM   50  H10 UNL     1      -4.766  -0.033   0.559  1.00  0.00           H  
HETATM   51  H11 UNL     1      -5.582  -1.388  -0.274  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.742  -0.378   1.866  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.526  -2.017   3.280  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.968  -4.424   2.991  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.576  -5.182   1.342  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.818  -3.603  -0.095  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.050   1.848   0.088  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.262  -2.486   0.389  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.529  -1.392   2.355  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.376  -0.743   4.587  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.482   1.416   2.729  1.00  0.00           H  
HETATM   62  H22 UNL     1       5.638   0.767   0.513  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.710  -2.598  -1.643  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.097  -2.203  -3.596  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.464   2.020  -3.049  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.084   1.631  -1.101  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.654   1.764  -1.494  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.968   1.458   0.239  1.00  0.00           H  
CONECT    1    2    2    2   41
CONECT    2    3
CONECT    3    4   42   43
CONECT    4    5
CONECT    5    6   40   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   16   49
CONECT    9   10   50   51
CONECT   10   11   11   15
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   54
CONECT   14   15   15   55
CONECT   15   56
CONECT   16   17   40
CONECT   17   18   18   19
CONECT   19   20   39
CONECT   20   21   21
CONECT   21   22   57
CONECT   22   23   39   39
CONECT   23   24   25   32
CONECT   24   58
CONECT   25   26   26   31
CONECT   26   27   59
CONECT   27   28   28   60
CONECT   28   29   30
CONECT   30   31   31   61
CONECT   31   62
CONECT   32   33   33   38
CONECT   33   34   63
CONECT   34   35   35   64
CONECT   35   36   37
CONECT   37   38   38   65
CONECT   38   66
CONECT   40   67   68
END

HMDB0242229
     RDKit          3D
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)...
 68 72  0  0  0  0  0  0  0  0999 V2000
   -1.4650    4.8937   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    4.4812    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    3.9728    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    2.5848    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271    2.1924   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355    1.5560   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.2923   -2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.6788   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -0.9392   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.9068    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.4299    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -2.3377    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -3.6848    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -4.1231    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -3.2557    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.0570   -1.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.8972   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -2.1341   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.3381   -0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.8847   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    0.9497   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.3330   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.7986   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -2.2199    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -0.3650    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -0.7753    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -0.4075    3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.3836    3.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.7642    5.0043 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.7998    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    0.4266    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.5246   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -1.5614   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.3710   -3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -0.0672   -3.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    0.1780   -4.5427 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    0.9725   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7695   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.0903   -0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.3452   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    5.2463   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    4.3979   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    4.2151    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    3.1245   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406    2.2848   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    1.3581   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.5126   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -0.1307   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.6184   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -0.0327    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -1.3877   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.3781    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -2.0168    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -4.4237    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -5.1821    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -3.6029   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.8483    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -2.4863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -1.3921    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.7426    4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    1.4163    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.7666    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.5980   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967   -2.2028   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    2.0196   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    1.6313   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.7645   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.4582    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 22 39  2  0
 16 40  1  0
 40  5  1  0
 15 10  1  0
 39 19  1  0
 31 25  1  0
 38 32  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 37 65  1  0
 38 66  1  0
 40 67  1  0
 40 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈F₂N₄O₃

Average Molecular Weight

542.587

Monoisotopic Molecular Weight

542.212947104

IUPAC Name

{2-[2-benzyl-5-(prop-2-yn-1-yloxy)piperidine-1-carbonyl]-2H-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol

Traditional Name

{2-[2-benzyl-5-(prop-2-yn-1-yloxy)piperidine-1-carbonyl]-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol

CAS Registry Number

Not Available

SMILES

OC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C31H28F2N4O3/c1-2-18-40-28-17-16-27(19-22-6-4-3-5-7-22)36(21-28)30(38)37-34-20-29(35-37)31(39,23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h1,3-15,20,27-28,39H,16-19,21H2

InChI Key

GVLOFRPVRYAFKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 2-position of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

2-benzylpiperidines

Alternative Parents

Substituents

2-benzylpiperidine
Diphenylmethane
Piperidinecarboxamide
1-piperidinecarboxamide
Halobenzene
Fluorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
1,2,3-triazole
Tertiary alcohol
Azole
Carbonic acid derivative
Acetylide
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.74	ALOGPS
logP	4.99	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.6 m³·mol⁻¹	ChemAxon
Polarizability	54.65 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	217.549	30932474
DeepCCS	[M-H]-	215.153	30932474
DeepCCS	[M-2H]-	248.038	30932474
DeepCCS	[M+Na]+	223.461	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone	OC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	4689.9	Standard polar	33892256
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone	OC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	3714.7	Standard non polar	33892256
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone	OC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	4030.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 10V, Positive-QTOF	splash10-0006-0000190000-4b8251328addf9c25d8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 20V, Positive-QTOF	splash10-000f-0030590000-fb38cb733f7d903acada	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 40V, Positive-QTOF	splash10-0fr6-3591230000-f1b89de75a772856c389	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 10V, Negative-QTOF	splash10-052f-8031290000-86cc7b93de08e25feec9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 20V, Negative-QTOF	splash10-014l-3193420000-ac0de344b148ee44f17c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 40V, Negative-QTOF	splash10-00kf-4690120000-8db8959336f069e7d182	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone (HMDB0242229)

MOL for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

3D MOL for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

3D SDF for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

3D-SDF for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

PDB for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

3D PDB for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

SMILES for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

INCHI for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

Structure for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

3D Structure for HMDB0242229 (((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra