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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:44:27 UTC

Update Date

2021-09-26 23:07:21 UTC

HMDB ID

HMDB0253847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide

Description

N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide 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


  Mrv1652309112114442D          

 45 49  0  0  0  0            999 V2000
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M  END

HMDB0253847
     RDKit          3D
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]meth...
 74 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112114442D          

 45 49  0  0  0  0            999 V2000
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    1.2002    3.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8238    2.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4113    1.3150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -4.1006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5421   -4.8349    0.0000 F   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 18 23  1  0  0  0  0
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 31 35  1  0  0  0  0
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 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253847

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NN(C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1S(=O)(=O)NC(=O)C1=C(C)C=CS1)C1=CC=CC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)

> <INCHI_KEY>
MMDNKTXNUZFVKD-UHFFFAOYSA-N

> <FORMULA>
C32H29F3N4O4S2

> <MOLECULAR_WEIGHT>
654.72

> <EXACT_MASS>
654.158232267

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
64.9835299250196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[4'-({3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-4-yl}methyl)-[1,1'-biphenyl]-2-yl]sulfonyl}-3-methylthiophene-2-carboxamide

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
8.259788577333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0430377402844115

> <JCHEM_PKA_STRONGEST_BASIC>
-7.846296641049706

> <JCHEM_POLAR_SURFACE_AREA>
99.15

> <JCHEM_REFRACTIVITY>
166.61339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4'-({3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl}methyl)-[1,1'-biphenyl]-2-ylsulfonyl]-3-methylthiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253847
     RDKit          3D
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]meth...
 74 78  0  0  0  0  0  0  0  0999 V2000
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 31 26  1  0
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 44 73  1  0
 45 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.482   0.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.337   1.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.873   1.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.553  -0.202   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.658   3.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.122   3.762   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.442   5.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.298   6.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.833   5.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.513   4.317   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -0.049   3.841   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       0.427   5.305   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.524   2.376   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.416   3.365   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.561   4.395   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.240   5.902   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.025   3.919   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.271   4.825   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.517   3.919   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.041   2.455   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       4.501   2.455   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0       5.271   6.365   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.851  -7.494   0.000  0.00  0.00           C+0
HETATM   43  F   UNK     0      -0.681  -7.655   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0       0.690  -5.962   0.000  0.00  0.00           F+0
HETATM   45  F   UNK     0       1.012  -9.025   0.000  0.00  0.00           F+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   36                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   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   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   31                                                            
CONECT   36    7   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0253847
HETATM    1  C1  UNL     1      -4.644   3.110  -1.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.911   1.634  -1.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.940   0.892  -2.372  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.276  -0.582  -2.368  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.165  -1.164  -1.012  1.00  0.00           C  
HETATM    6  N1  UNL     1      -5.115  -1.143  -0.050  1.00  0.00           N  
HETATM    7  N2  UNL     1      -4.708  -1.786   1.031  1.00  0.00           N  
HETATM    8  C6  UNL     1      -5.418  -1.970   2.247  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.742  -2.194   3.448  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.462  -2.379   4.617  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.836  -2.348   4.632  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.492  -2.129   3.455  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.793  -1.941   2.276  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.555  -1.686   1.036  1.00  0.00           C  
HETATM   15  F1  UNL     1      -7.291  -2.615   0.052  1.00  0.00           F  
HETATM   16  F2  UNL     1      -8.927  -1.852   1.320  1.00  0.00           F  
HETATM   17  F3  UNL     1      -7.462  -0.377   0.600  1.00  0.00           F  
HETATM   18  C13 UNL     1      -3.468  -2.239   0.774  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.711  -2.902   1.520  1.00  0.00           O  
HETATM   20  N3  UNL     1      -3.142  -1.849  -0.490  1.00  0.00           N  
HETATM   21  C14 UNL     1      -1.885  -2.197  -1.079  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.785  -1.237  -0.853  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.461  -0.310  -1.834  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.537   0.607  -1.685  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.296   0.655  -0.512  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.308   1.664  -0.374  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.906   2.986  -0.246  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.808   4.012  -0.070  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.150   3.721  -0.020  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.556   2.404  -0.148  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.636   1.357  -0.328  1.00  0.00           C  
HETATM   32  S1  UNL     1       4.249  -0.237  -0.528  1.00  0.00           S  
HETATM   33  O2  UNL     1       3.717  -1.273   0.371  1.00  0.00           O  
HETATM   34  O3  UNL     1       3.948  -0.692  -1.952  1.00  0.00           O  
HETATM   35  N4  UNL     1       5.998  -0.162  -0.437  1.00  0.00           N  
HETATM   36  C25 UNL     1       6.722   0.206  -1.568  1.00  0.00           C  
HETATM   37  O4  UNL     1       6.032   0.463  -2.617  1.00  0.00           O  
HETATM   38  C26 UNL     1       8.172   0.341  -1.727  1.00  0.00           C  
HETATM   39  S2  UNL     1       8.983   0.799  -3.208  1.00  0.00           S  
HETATM   40  C27 UNL     1      10.587   0.761  -2.670  1.00  0.00           C  
HETATM   41  C28 UNL     1      10.463   0.396  -1.361  1.00  0.00           C  
HETATM   42  C29 UNL     1       9.228   0.182  -0.881  1.00  0.00           C  
HETATM   43  C30 UNL     1       8.995  -0.219   0.574  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.974  -0.265   0.464  1.00  0.00           C  
HETATM   45  C32 UNL     1      -0.038  -1.188   0.300  1.00  0.00           C  
HETATM   46  H1  UNL     1      -3.685   3.365  -1.947  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.618   3.513  -0.387  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.461   3.655  -1.957  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.952   1.449  -1.774  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.792   1.223  -0.458  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.992   1.318  -3.388  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.912   1.020  -2.007  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.558  -1.063  -3.078  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.291  -0.766  -2.812  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.659  -2.217   3.465  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.888  -2.552   5.527  1.00  0.00           H  
HETATM   57  H12 UNL     1      -7.327  -2.502   5.591  1.00  0.00           H  
HETATM   58  H13 UNL     1      -8.568  -2.101   3.436  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.025  -2.288  -2.198  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.612  -3.232  -0.769  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.056  -0.352  -2.746  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.778   1.336  -2.479  1.00  0.00           H  
HETATM   63  H18 UNL     1       0.865   3.238  -0.282  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.500   5.063   0.031  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.881   4.522   0.120  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.617   2.216  -0.104  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.469  -0.392   0.451  1.00  0.00           H  
HETATM   68  H23 UNL     1      11.538   0.970  -3.198  1.00  0.00           H  
HETATM   69  H24 UNL     1      11.393   0.291  -0.745  1.00  0.00           H  
HETATM   70  H25 UNL     1       8.593  -1.220   0.661  1.00  0.00           H  
HETATM   71  H26 UNL     1       8.448   0.605   1.055  1.00  0.00           H  
HETATM   72  H27 UNL     1       9.975  -0.247   1.134  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.541  -0.231   1.405  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.236  -1.876   1.092  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6    6   20
CONECT    6    7
CONECT    7    8   18
CONECT    8    9    9   13
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   13   58
CONECT   13   14
CONECT   14   15   16   17
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   59   60
CONECT   22   23   23   45
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   26   44
CONECT   26   27   27   31
CONECT   27   28   63
CONECT   28   29   29   64
CONECT   29   30   65
CONECT   30   31   31   66
CONECT   31   32
CONECT   32   33   33   34   34
CONECT   32   35
CONECT   35   36   67
CONECT   36   37   37   38
CONECT   38   39   42   42
CONECT   39   40
CONECT   40   41   41   68
CONECT   41   42   69
CONECT   42   43
CONECT   43   70   71   72
CONECT   44   45   45   73
CONECT   45   74
END

HMDB0253847
     RDKit          3D
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]meth...
 74 78  0  0  0  0  0  0  0  0999 V2000
   -4.6442    3.1098   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108    1.6344   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    0.8918   -2.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.5820   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -1.1645   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -1.1427   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081   -1.7857    1.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.9703    2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -2.1939    3.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -2.3788    4.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359   -2.3480    4.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923   -2.1286    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927   -1.9413    2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5554   -1.6864    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907   -2.6148    0.0521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9275   -1.8523    1.3199 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616   -0.3772    0.5996 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -2.2389    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.9016    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -1.8494   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.1974   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.2366   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.3100   -1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.6067   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    0.6554   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.6641   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    2.9863   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    4.0124   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.7210   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    2.4044   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.3569   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.2373   -0.5284 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7168   -1.2730    0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -0.6916   -1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983   -0.1622   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    0.2059   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.4626   -2.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715    0.3408   -1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    0.7994   -3.2076 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875    0.7612   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    0.3961   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277    0.1816   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952   -0.2190    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.2650    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -1.1875    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    3.3651   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    3.5133   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611    3.6551   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    1.4493   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    1.2230   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    1.3185   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    1.0204   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -1.0629   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -0.7664   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.2168    3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -2.5517    5.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -2.5025    5.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685   -2.1006    3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -2.2877   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -3.2318   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -0.3517   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    1.3362   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    3.2376   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    5.0629    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    4.5220    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.2157   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.3924    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377    0.9696   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934    0.2912   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932   -1.2205    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    0.6046    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745   -0.2473    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -0.2308    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.8758    1.0916 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  2  0
 20  5  1  0
 45 22  1  0
 13  8  1  0
 31 26  1  0
 42 38  2  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
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  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 35 67  1  0
 40 68  1  0
 41 69  1  0
 43 70  1  0
 43 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulphonyl-3-methyl-2-thiophenecarboxamide	Generator

Chemical Formula

C₃₂H₂₉F₃N₄O₄S₂

Average Molecular Weight

654.72

Monoisotopic Molecular Weight

654.158232267

IUPAC Name

N-{[4'-({3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-4-yl}methyl)-[1,1'-biphenyl]-2-yl]sulfonyl}-3-methylthiophene-2-carboxamide

Traditional Name

N-[4'-({3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl}methyl)-[1,1'-biphenyl]-2-ylsulfonyl]-3-methylthiophene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCCCC1=NN(C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1S(=O)(=O)NC(=O)C1=C(C)C=CS1)C1=CC=CC=C1C(F)(F)F

InChI Identifier

InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)

InChI Key

MMDNKTXNUZFVKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltriazole
Phenyl-1,2,4-triazole
Benzenesulfonamide
Trifluoromethylbenzene
Benzenesulfonyl group
Thiophene carboxylic acid or derivatives
Thiophene carboxamide
Sulfonyl
Heteroaromatic compound
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
1,2,4-triazole
Triazole
Thiophene
Azole
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alkyl halide
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	5.66	ALOGPS
logP	8.26	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.61 m³·mol⁻¹	ChemAxon
Polarizability	64.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	240.244	30932474
DeepCCS	[M-H]-	238.419	30932474
DeepCCS	[M-2H]-	271.661	30932474
DeepCCS	[M+Na]+	245.85	30932474
AllCCS	[M+H]+	245.4	32859911
AllCCS	[M+H-H2O]+	244.5	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.5	32859911
AllCCS	[M-H]-	217.9	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide	CCCCC1=NN(C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1S(=O)(=O)NC(=O)C1=C(C)C=CS1)C1=CC=CC=C1C(F)(F)F	6913.6	Standard polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide	CCCCC1=NN(C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1S(=O)(=O)NC(=O)C1=C(C)C=CS1)C1=CC=CC=C1C(F)(F)F	4199.2	Standard non polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide	CCCCC1=NN(C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1S(=O)(=O)NC(=O)C1=C(C)C=CS1)C1=CC=CC=C1C(F)(F)F	4632.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide,1TMS,isomer #1	CCCCC1=NN(C2=CC=CC=C2C(F)(F)F)C(=O)N1CC1=CC=C(C2=CC=CC=C2S(=O)(=O)N(C(=O)C2=C(C)C=CS2)[Si](C)(C)C)C=C1	4616.5	Semi standard non polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide,1TMS,isomer #1	CCCCC1=NN(C2=CC=CC=C2C(F)(F)F)C(=O)N1CC1=CC=C(C2=CC=CC=C2S(=O)(=O)N(C(=O)C2=C(C)C=CS2)[Si](C)(C)C)C=C1	4539.1	Standard non polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide,1TMS,isomer #1	CCCCC1=NN(C2=CC=CC=C2C(F)(F)F)C(=O)N1CC1=CC=C(C2=CC=CC=C2S(=O)(=O)N(C(=O)C2=C(C)C=CS2)[Si](C)(C)C)C=C1	5734.7	Standard polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide,1TBDMS,isomer #1	CCCCC1=NN(C2=CC=CC=C2C(F)(F)F)C(=O)N1CC1=CC=C(C2=CC=CC=C2S(=O)(=O)N(C(=O)C2=C(C)C=CS2)[Si](C)(C)C(C)(C)C)C=C1	4787.0	Semi standard non polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide,1TBDMS,isomer #1	CCCCC1=NN(C2=CC=CC=C2C(F)(F)F)C(=O)N1CC1=CC=C(C2=CC=CC=C2S(=O)(=O)N(C(=O)C2=C(C)C=CS2)[Si](C)(C)C(C)(C)C)C=C1	4747.7	Standard non polar	33892256
N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide,1TBDMS,isomer #1	CCCCC1=NN(C2=CC=CC=C2C(F)(F)F)C(=O)N1CC1=CC=C(C2=CC=CC=C2S(=O)(=O)N(C(=O)C2=C(C)C=CS2)[Si](C)(C)C(C)(C)C)C=C1	5646.6	Standard 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

8136799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9961192

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 N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide (HMDB0253847)

MOL for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

3D MOL for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

3D SDF for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

3D-SDF for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

PDB for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

3D PDB for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

SMILES for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

INCHI for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

Structure for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

3D Structure for HMDB0253847 (N-[2-[4-[[3-Butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized