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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:43:44 UTC

Update Date

2021-09-26 23:17:35 UTC

HMDB ID

HMDB0259804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vicriviroc

Description

Vicriviroc belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on Vicriviroc. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vicriviroc is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vicriviroc 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


  Mrv1652309122100442D          

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 31 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END

HMDB0259804
     RDKit          3D
Vicriviroc
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122100442D          

 38 41  0  0  0  0            999 V2000
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    7.3226   -6.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -2.2382    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  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
  2  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
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 15 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
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259804

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(N1CCN(CC1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3

> <INCHI_KEY>
CNPVJJQCETWNEU-UHFFFAOYSA-N

> <FORMULA>
C28H38F3N5O2

> <MOLECULAR_WEIGHT>
533.64

> <EXACT_MASS>
533.297759973

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.097824309113754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-(4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyrimidine

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.796658779333332

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.440637429540175

> <JCHEM_POLAR_SURFACE_AREA>
61.800000000000004

> <JCHEM_REFRACTIVITY>
142.63529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259804
     RDKit          3D
Vicriviroc
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.4708   -2.9533   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -2.0709    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.7767   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.8535    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.4829    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    0.6858    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    1.9182    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    2.9542    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    4.3168    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    4.6746    1.9680 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    5.1792    0.2046 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690    4.2810   -0.0930 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    2.7927    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.5536    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.5830    0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.1431   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    0.7663   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.2803   -0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.1152   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -0.3060   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -1.0614   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -0.5957    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.6845   -0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    1.0666   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    2.2642   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.2223    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    0.0711    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.7273    2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950   -0.6850    2.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -1.3179    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -1.1640   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -0.4405   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -0.2510   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    1.6063   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.3155   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.5558    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -1.4416    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -2.8223    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -2.4709   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -3.8861   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -3.2126   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -1.3607   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -2.7466   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -1.2094    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.0743   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0066   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    3.6229    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.4528    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.4247   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.9851   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    1.3819   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    1.4301    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    0.0838   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -1.3882   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.2507   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.4325   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -2.0291   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.3749   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.5110    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    1.4031    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    1.2413    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.0809    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -1.9329    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    0.8265   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398   -0.8506   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.3535   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    2.6623   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.6291   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.9411   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    1.7442    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -2.3071    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.8320   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.9590    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -3.5500    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -2.9118    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -3.1947    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 14  5  1  0
 37 15  1  0
 35 19  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 30 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.368  -1.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.368  -2.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.702  -3.315   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.702  -4.855   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.368  -5.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.034  -4.855   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.034  -3.315   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.701  -2.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.701  -1.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.367  -0.235   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.367   1.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.367  -3.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.367  -4.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.033  -5.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.700  -4.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.700  -3.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.033  -2.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.366  -5.625   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      -0.968  -6.395   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       1.136  -6.959   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -0.404  -4.291   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0      11.035  -5.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.552  -5.893   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.079  -7.340   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      12.089  -8.519   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.572  -8.252   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.045  -6.805   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.615  -9.967   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.132 -10.234   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.626 -11.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.152 -12.593   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.162 -13.773   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.646 -13.506   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.119 -12.059   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.109 -10.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.582  -9.432   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.669 -12.861   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.562  -4.178   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    4   23   27   38                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   31                                                            
CONECT   38   22                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0259804
HETATM    1  C1  UNL     1       6.471  -2.953  -0.674  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.886  -2.071   0.241  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.574  -1.777  -0.110  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.950  -0.853   0.884  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.658   0.483   0.825  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.777   0.686   0.074  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.413   1.918   0.005  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.882   2.954   0.723  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.525   4.317   0.685  1.00  0.00           C  
HETATM   10  F1  UNL     1       6.813   4.675   1.968  1.00  0.00           F  
HETATM   11  F2  UNL     1       5.575   5.179   0.205  1.00  0.00           F  
HETATM   12  F3  UNL     1       7.669   4.281  -0.093  1.00  0.00           F  
HETATM   13  C9  UNL     1       4.749   2.793   1.497  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.149   1.554   1.538  1.00  0.00           C  
HETATM   15  N1  UNL     1       2.575  -0.583   0.638  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.256   0.143  -0.558  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.882   0.766  -0.368  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.110  -0.280  -0.098  1.00  0.00           N  
HETATM   19  C13 UNL     1      -1.248  -0.115  -0.978  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.805  -0.306  -2.441  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.374  -1.061  -0.754  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.535  -0.596   0.062  1.00  0.00           C  
HETATM   23  N3  UNL     1      -4.005   0.684  -0.358  1.00  0.00           N  
HETATM   24  C17 UNL     1      -5.391   1.067  -0.190  1.00  0.00           C  
HETATM   25  O2  UNL     1      -5.673   2.264  -0.530  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.444   0.222   0.308  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.742   0.071   1.638  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.895   0.727   2.688  1.00  0.00           C  
HETATM   29  N4  UNL     1      -7.795  -0.685   2.012  1.00  0.00           N  
HETATM   30  C21 UNL     1      -8.587  -1.318   1.119  1.00  0.00           C  
HETATM   31  N5  UNL     1      -8.283  -1.164  -0.169  1.00  0.00           N  
HETATM   32  C22 UNL     1      -7.272  -0.441  -0.619  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.954  -0.251  -2.059  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.113   1.606  -1.010  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.683   1.315  -0.871  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.470  -1.556   0.036  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.587  -1.442   1.109  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.976  -2.822   1.474  1.00  0.00           C  
HETATM   39  H1  UNL     1       6.447  -2.471  -1.675  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.854  -3.886  -0.765  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.500  -3.213  -0.449  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.505  -1.361  -1.159  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.023  -2.747  -0.182  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.093  -1.209   1.915  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.243  -0.074  -0.535  1.00  0.00           H  
HETATM   46  H8  UNL     1       7.287   2.007  -0.603  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.342   3.623   2.051  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.276   1.453   2.145  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.283  -0.425  -1.498  1.00  0.00           H  
HETATM   50  H12 UNL     1       2.969   0.985  -0.654  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.672   1.382  -1.235  1.00  0.00           H  
HETATM   52  H14 UNL     1       0.884   1.430   0.515  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.178   0.084  -2.643  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.922  -1.388  -2.726  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.551   0.251  -3.046  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.757  -1.433  -1.759  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.051  -2.029  -0.276  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.331  -1.375  -0.060  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.228  -0.511   1.131  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.492   1.403   3.314  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.054   1.241   2.185  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.506  -0.081   3.366  1.00  0.00           H  
HETATM   63  H25 UNL     1      -9.444  -1.933   1.426  1.00  0.00           H  
HETATM   64  H26 UNL     1      -7.214   0.827  -2.309  1.00  0.00           H  
HETATM   65  H27 UNL     1      -7.640  -0.851  -2.655  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.894  -0.354  -2.293  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.320   2.662  -0.643  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.434   1.629  -2.090  1.00  0.00           H  
HETATM   69  H31 UNL     1      -1.170   1.941  -1.692  1.00  0.00           H  
HETATM   70  H32 UNL     1      -1.330   1.744   0.115  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.246  -2.307   0.382  1.00  0.00           H  
HETATM   72  H34 UNL     1       0.955  -1.832  -0.926  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.059  -0.959   1.980  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.881  -3.550   0.624  1.00  0.00           H  
HETATM   75  H37 UNL     1       2.965  -2.912   1.973  1.00  0.00           H  
HETATM   76  H38 UNL     1       1.240  -3.195   2.231  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4   42   43
CONECT    4    5   15   44
CONECT    5    6    6   14
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   13
CONECT    9   10   11   12
CONECT   13   14   14   47
CONECT   14   48
CONECT   15   16   37
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   36
CONECT   19   20   21   35
CONECT   20   53   54   55
CONECT   21   22   56   57
CONECT   22   23   58   59
CONECT   23   24   34
CONECT   24   25   25   26
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   60   61   62
CONECT   29   30   30
CONECT   30   31   63
CONECT   31   32   32
CONECT   32   33
CONECT   33   64   65   66
CONECT   34   35   67   68
CONECT   35   69   70
CONECT   36   37   71   72
CONECT   37   38   73
CONECT   38   74   75   76
END

HMDB0259804
     RDKit          3D
Vicriviroc
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.4708   -2.9533   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -2.0709    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.7767   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.8535    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.4829    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    0.6858    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    1.9182    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    2.9542    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    4.3168    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    4.6746    1.9680 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    5.1792    0.2046 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690    4.2810   -0.0930 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    2.7927    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.5536    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.5830    0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.1431   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    0.7663   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.2803   -0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.1152   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -0.3060   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -1.0614   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -0.5957    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.6845   -0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    1.0666   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    2.2642   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.2223    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    0.0711    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.7273    2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950   -0.6850    2.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -1.3179    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -1.1640   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -0.4405   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -0.2510   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    1.6063   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.3155   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.5558    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -1.4416    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -2.8223    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -2.4709   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -3.8861   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -3.2126   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -1.3607   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -2.7466   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -1.2094    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.0743   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0066   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    3.6229    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.4528    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.4247   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    0.9851   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    1.3819   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    1.4301    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    0.0838   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -1.3882   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.2507   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.4325   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -2.0291   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.3749   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.5110    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    1.4031    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    1.2413    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.0809    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -1.9329    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    0.8265   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398   -0.8506   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.3535   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    2.6623   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.6291   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.9411   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    1.7442    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -2.3071    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.8320   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.9590    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -3.5500    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -2.9118    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -3.1947    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 14  5  1  0
 37 15  1  0
 35 19  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 30 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈F₃N₅O₂

Average Molecular Weight

533.64

Monoisotopic Molecular Weight

533.297759973

IUPAC Name

5-[4-(4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyrimidine

Traditional Name

5-[4-(4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl)-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyrimidine

CAS Registry Number

Not Available

SMILES

COCC(N1CCN(CC1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3

InChI Key

CNPVJJQCETWNEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
N-acyl-piperidine
Pyrimidine-5-carboxylic acid or derivatives
4-aminopiperidine
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperazine
Piperidine
Pyrimidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxide
Organohalogen compound
Organic oxygen compound
Organofluoride
Alkyl fluoride
Organonitrogen compound
Organooxygen compound
Alkyl halide
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0259804)

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	3.29	ALOGPS
logP	2.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.64 m³·mol⁻¹	ChemAxon
Polarizability	56.1 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]+	226.014	32859911
AllCCS	[M+H-H2O]+	224.498	32859911
AllCCS	[M+Na]+	227.783	32859911
AllCCS	[M+NH4]+	227.392	32859911
AllCCS	[M-H]-	217.779	32859911
AllCCS	[M+Na-2H]-	219.826	32859911
AllCCS	[M+HCOO]-	222.212	32859911
DeepCCS	[M+H]+	216.139	30932474
DeepCCS	[M-H]-	213.743	30932474
DeepCCS	[M-2H]-	246.626	30932474
DeepCCS	[M+Na]+	222.052	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vicriviroc	COCC(N1CCN(CC1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F	3132.7	Standard polar	33892256
Vicriviroc	COCC(N1CCN(CC1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F	3245.8	Standard non polar	33892256
Vicriviroc	COCC(N1CCN(CC1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F	3543.0	Semi standard non polar	33892256

Spectra

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

19003372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vicriviroc

METLIN ID

Not Available

PubChem Compound

21336308

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 Vicriviroc (HMDB0259804)

MOL for HMDB0259804 (Vicriviroc)

3D MOL for HMDB0259804 (Vicriviroc)

3D SDF for HMDB0259804 (Vicriviroc)

3D-SDF for HMDB0259804 (Vicriviroc)

PDB for HMDB0259804 (Vicriviroc)

3D PDB for HMDB0259804 (Vicriviroc)

SMILES for HMDB0259804 (Vicriviroc)

INCHI for HMDB0259804 (Vicriviroc)

Structure for HMDB0259804 (Vicriviroc)

3D Structure for HMDB0259804 (Vicriviroc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized