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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:35:42 UTC

Update Date

2021-09-26 23:15:03 UTC

HMDB ID

HMDB0258264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Description

5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 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


  Mrv1652309112121362D          

 30 33  0  0  0  0            999 V2000
   -0.5955   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -4.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -5.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -5.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -4.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -9.1345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -9.4365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -8.0075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -3.0155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -4.0551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.4858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 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
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0258264
     RDKit          3D
5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -7.3921   -1.3488    0.5442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6075   -0.0470    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.1034   -0.9725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    0.6315    1.1961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.5869   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9130   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    2.4762   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7692   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.4509   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.3704   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.6860    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.0967    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -1.0640   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.2993    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.3919   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.8540    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    0.0433    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.9365    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    1.7987    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    1.8148    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.9279   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.0427   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.2057    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -3.0442    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -4.3720    0.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -2.6484    1.3724 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -3.0220   -0.9063 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.7877    0.1998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.0123   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.1006   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2369    2.4358   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    3.5252   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    2.2536   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.6941   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.9651    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    2.5128    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.5075    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.9133   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.6030   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.1413    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 13 29  2  0
  9 30  2  0
 30  5  1  0
 29 10  1  0
 28 14  1  0
 22 17  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 30 40  1  0
M  END


  Mrv1652309112121362D          

 30 33  0  0  0  0            999 V2000
   -0.5955   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -4.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -5.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -5.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -4.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -9.1345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -9.4365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -8.0075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -3.0155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -4.0551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.4858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 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
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258264

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=C(C=C(S1)C1=NC(=NO1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H

> <INCHI_KEY>
OYMNPJXKQVTQTR-UHFFFAOYSA-N

> <FORMULA>
C20H10F6N2OS

> <MOLECULAR_WEIGHT>
440.36

> <EXACT_MASS>
440.041803102

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
38.417746718036625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
7.427148204333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7332272781385667

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
120.94440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258264
     RDKit          3D
5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -7.3921   -1.3488    0.5442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6075   -0.0470    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.1034   -0.9725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    0.6315    1.1961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.5869   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9130   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    2.4762   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7692   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.4509   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.3704   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.6860    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.0967    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -1.0640   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.2993    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.3919   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.8540    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    0.0433    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.9365    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    1.7987    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    1.8148    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.9279   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.0427   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.2057    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -3.0442    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -4.3720    0.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -2.6484    1.3724 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -3.0220   -0.9063 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.7877    0.1998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.0123   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.1006   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2369    2.4358   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    3.5252   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    2.2536   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.6941   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.9651    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    2.5128    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.5075    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.9133   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.6030   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.1413    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 13 29  2  0
  9 30  2  0
 30  5  1  0
 29 10  1  0
 28 14  1  0
 22 17  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 30 40  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      -1.112  -1.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.222  -1.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.222  -3.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.112  -4.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.445  -3.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.445  -1.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.112  -5.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.134  -6.581   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.342  -8.045   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.882  -8.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.357  -6.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.787  -9.291   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.311 -10.756   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.557 -11.661   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -4.803 -10.756   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -4.327  -9.291   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.557 -13.201   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.223 -13.971   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.223 -15.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.557 -16.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.890 -15.511   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.890 -13.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.889 -16.281   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       0.444 -17.051   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -1.659 -17.615   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -0.119 -14.947   0.000  0.00  0.00           F+0
HETATM   27  C   UNK     0       1.599  -6.105   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       3.064  -5.629   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       2.075  -7.569   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       1.123  -4.640   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   19   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27    8   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0258264
HETATM    1  F1  UNL     1      -7.392  -1.349   0.544  1.00  0.00           F  
HETATM    2  C1  UNL     1      -7.608  -0.047   0.123  1.00  0.00           C  
HETATM    3  F2  UNL     1      -8.454  -0.103  -0.973  1.00  0.00           F  
HETATM    4  F3  UNL     1      -8.203   0.631   1.196  1.00  0.00           F  
HETATM    5  C2  UNL     1      -6.314   0.587  -0.221  1.00  0.00           C  
HETATM    6  C3  UNL     1      -6.299   1.913  -0.618  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.077   2.476  -0.903  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.883   1.769  -0.808  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.917   0.451  -0.412  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.700  -0.370  -0.252  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.721  -1.686   0.010  1.00  0.00           N  
HETATM   12  O1  UNL     1      -1.499  -2.097   0.118  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.656  -1.064  -0.067  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.784  -1.299   0.015  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.812  -0.392  -0.051  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.067  -0.854   0.037  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.261   0.043   0.004  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.391   0.936   1.063  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.449   1.799   1.121  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.420   1.815   0.139  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.283   0.928  -0.909  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.198   0.043  -0.973  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.233  -2.206   0.186  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.468  -3.044   0.291  1.00  0.00           C  
HETATM   25  F4  UNL     1       4.075  -4.372   0.514  1.00  0.00           F  
HETATM   26  F5  UNL     1       5.204  -2.648   1.372  1.00  0.00           F  
HETATM   27  F6  UNL     1       5.196  -3.022  -0.906  1.00  0.00           F  
HETATM   28  S1  UNL     1       1.629  -2.788   0.200  1.00  0.00           S  
HETATM   29  N2  UNL     1      -1.415  -0.012  -0.295  1.00  0.00           N  
HETATM   30  C20 UNL     1      -5.150  -0.101  -0.130  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.237   2.436  -0.681  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.095   3.525  -1.214  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.932   2.254  -1.045  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.577   0.694  -0.176  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.666   0.965   1.853  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.592   2.513   1.940  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.269   2.508   0.195  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.026   0.913  -1.702  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.129  -0.603  -1.810  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.177  -1.141   0.181  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   30   30
CONECT   10   11   11   29
CONECT   11   12
CONECT   12   13
CONECT   13   14   29   29
CONECT   14   15   15   28
CONECT   15   16   34
CONECT   16   17   23   23
CONECT   17   18   18   22
CONECT   18   19   35
CONECT   19   20   20   36
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   22   39
CONECT   23   24   28
CONECT   24   25   26   27
CONECT   30   40
END

HMDB0258264
     RDKit          3D
5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -7.3921   -1.3488    0.5442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6075   -0.0470    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544   -0.1034   -0.9725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    0.6315    1.1961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.5869   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9130   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    2.4762   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7692   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.4509   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.3704   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.6860    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.0967    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -1.0640   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.2993    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.3919   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.8540    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    0.0433    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.9365    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    1.7987    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    1.8148    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.9279   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.0427   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.2057    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -3.0442    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -4.3720    0.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -2.6484    1.3724 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -3.0220   -0.9063 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.7877    0.1998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.0123   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.1006   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2369    2.4358   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    3.5252   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    2.2536   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.6941   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.9651    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    2.5128    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.5075    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.9133   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.6030   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.1413    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 13 29  2  0
  9 30  2  0
 30  5  1  0
 29 10  1  0
 28 14  1  0
 22 17  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 30 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₀F₆N₂OS

Average Molecular Weight

440.36

Monoisotopic Molecular Weight

440.041803102

IUPAC Name

5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Traditional Name

5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=C(C=C(S1)C1=NC(=NO1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H

InChI Key

OYMNPJXKQVTQTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Trifluoromethylbenzene
2,3,5-trisubstituted thiophene
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Thiophene
Oxacycle
Azacycle
Hydrocarbon derivative
Alkyl halide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic oxygen compound
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)

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	5.62	ALOGPS
logP	7.43	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.94 m³·mol⁻¹	ChemAxon
Polarizability	38.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.672	30932474
DeepCCS	[M-H]-	192.276	30932474
DeepCCS	[M-2H]-	225.187	30932474
DeepCCS	[M+Na]+	200.584	30932474
AllCCS	[M+H]+	193.4	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	195.7	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	161.3	32859911
AllCCS	[M+HCOO]-	159.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole	FC(F)(F)C1=C(C=C(S1)C1=NC(=NO1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1	3038.1	Standard polar	33892256
5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole	FC(F)(F)C1=C(C=C(S1)C1=NC(=NO1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1	2637.7	Standard non polar	33892256
5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole	FC(F)(F)C1=C(C=C(S1)C1=NC(=NO1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1	2617.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-009i-0312900000-4364502ebacd626940ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

3292325

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 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (HMDB0258264)

MOL for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

3D MOL for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

3D SDF for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

3D-SDF for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

PDB for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

3D PDB for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

SMILES for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

INCHI for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

Structure for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

3D Structure for HMDB0258264 (5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra