Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:01:46 UTC

Update Date

2021-09-26 23:03:45 UTC

HMDB ID

HMDB0251640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid

Description

2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid, also known as dup 532, 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 a small amount of articles have been published on 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-propyl-4-pentafluoroethyl-1-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 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

  Mrv1652309112111022D          

 36 39  0  0  0  0            999 V2000
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -5.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -7.0460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -6.8635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -5.8936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -6.1960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -5.2262    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  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
 11 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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END

HMDB0251640
     RDKit          3D
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imi...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.3960    4.5183    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6583    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    2.3019    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.4217    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.5832    3.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -0.1035    3.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.1239    4.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.3333    4.0878 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.8209    5.7103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.2534    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -1.6421    4.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.0091    5.6767 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.2462    6.1347 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.3424    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.1659    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.2561    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.1374    3.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.2642    1.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.9597    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.1892   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.5426   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.8195   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -0.2583   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.0319   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -0.4825   -5.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.1590   -6.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.4566   -6.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -3.0190   -5.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.3279   -4.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.9940   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.4916   -1.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.4436   -0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -4.5218   -1.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -4.2412   -2.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.5944   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.1189   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    5.4411    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    4.0135    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    4.8882    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    4.2130    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    3.5802    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    2.4759    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.8529    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.9729    4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.1072    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    3.0029    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.3967   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.0929   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.5379   -5.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.6441   -7.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -2.9929   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -4.0508   -5.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -5.4434   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.4464   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.1704    0.3108 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  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  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 18  4  1  0
 36 20  1  0
 29 24  1  0
 34 30  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 33 53  1  0
 35 54  1  0
 36 55  1  0
M  END

  Mrv1652309112111022D          

 36 39  0  0  0  0            999 V2000
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -5.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -7.0460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -6.8635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -5.8936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -6.1960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -5.2262    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  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
 11 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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251640

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H19F5N6O2/c1-2-5-17-29-19(22(24,25)23(26,27)28)18(21(35)36)34(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-30-32-33-31-20/h3-4,6-11H,2,5,12H2,1H3,(H,35,36)(H,30,31,32,33)

> <INCHI_KEY>
RQGDXPDTZWGCQI-UHFFFAOYSA-N

> <FORMULA>
C23H19F5N6O2

> <MOLECULAR_WEIGHT>
506.437

> <EXACT_MASS>
506.148964691

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.874881438716564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.758650070123709

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.29978318859372

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.265515720816869

> <JCHEM_PKA_STRONGEST_BASIC>
2.7663038527605823

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
132.09249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251640
     RDKit          3D
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imi...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.3960    4.5183    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6583    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    2.3019    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.4217    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.5832    3.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -0.1035    3.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.1239    4.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.3333    4.0878 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.8209    5.7103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.2534    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -1.6421    4.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.0091    5.6767 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.2462    6.1347 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.3424    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.1659    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.2561    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.1374    3.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.2642    1.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.9597    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.1892   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.5426   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.8195   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -0.2583   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.0319   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -0.4825   -5.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.1590   -6.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.4566   -6.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -3.0190   -5.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.3279   -4.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.9940   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.4916   -1.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.4436   -0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -4.5218   -1.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -4.2412   -2.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.5944   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.1189   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    5.4411    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    4.0135    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    4.8882    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    4.2130    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    3.5802    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    2.4759    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.8529    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.9729    4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.1072    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    3.0029    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.3967   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.0929   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.5379   -5.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.6441   -7.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -2.9929   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -4.0508   -5.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -5.4434   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.4464   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.1704    0.3108 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  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  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 18  4  1  0
 36 20  1  0
 29 24  1  0
 34 30  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 33 53  1  0
 35 54  1  0
 36 55  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       6.469  -5.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802  -5.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802  -7.045   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.048  -7.950   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.572  -9.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.032  -9.415   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.556  -7.950   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.091  -7.474   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.771  -5.968   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.693  -5.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.014  -3.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.131  -2.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.595  -3.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.916  -4.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.189  -1.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.654  -0.973   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.974   0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.830   1.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.635   1.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.955  -0.418   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.420  -0.894   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.666   0.011   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.911  -0.894   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       4.436  -2.359   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.896  -2.359   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.127 -10.661   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.595 -10.500   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.753 -12.068   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.477 -10.661   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.382 -11.907   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0       7.287 -13.152   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       5.136 -12.812   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       7.628 -11.001   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       4.231 -11.566   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       6.723  -9.756   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    6   31   35   36                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   30                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0251640
HETATM    1  C1  UNL     1      -3.396   4.518   1.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.425   3.658   2.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.260   2.302   1.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.329   1.422   2.157  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.698   0.583   3.141  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.650  -0.104   3.604  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.666  -1.124   4.677  1.00  0.00           C  
HETATM    8  F1  UNL     1      -0.355  -2.333   4.088  1.00  0.00           F  
HETATM    9  F2  UNL     1       0.180  -0.821   5.710  1.00  0.00           F  
HETATM   10  C7  UNL     1      -2.113  -1.253   5.180  1.00  0.00           C  
HETATM   11  F3  UNL     1      -2.935  -1.642   4.125  1.00  0.00           F  
HETATM   12  F4  UNL     1      -2.451  -0.009   5.677  1.00  0.00           F  
HETATM   13  F5  UNL     1      -2.201  -2.246   6.135  1.00  0.00           F  
HETATM   14  C8  UNL     1       0.439   0.342   2.857  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.788  -0.166   3.048  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.755   0.256   2.363  1.00  0.00           O  
HETATM   17  O2  UNL     1       2.072  -1.137   3.991  1.00  0.00           O  
HETATM   18  N2  UNL     1       0.000   1.264   1.989  1.00  0.00           N  
HETATM   19  C10 UNL     1       0.787   1.960   1.025  1.00  0.00           C  
HETATM   20  C11 UNL     1       0.808   1.189  -0.277  1.00  0.00           C  
HETATM   21  C12 UNL     1       1.666   1.543  -1.287  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.690   0.819  -2.493  1.00  0.00           C  
HETATM   23  C14 UNL     1       0.860  -0.258  -2.701  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.842  -1.032  -3.947  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.327  -0.483  -5.121  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.261  -1.159  -6.302  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.720  -2.457  -6.376  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.234  -3.019  -5.230  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.300  -2.328  -4.027  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.867  -2.994  -2.865  1.00  0.00           C  
HETATM   31  N3  UNL     1       2.025  -2.492  -1.633  1.00  0.00           N  
HETATM   32  N4  UNL     1       2.578  -3.444  -0.915  1.00  0.00           N  
HETATM   33  N5  UNL     1       2.773  -4.522  -1.649  1.00  0.00           N  
HETATM   34  N6  UNL     1       2.333  -4.241  -2.853  1.00  0.00           N  
HETATM   35  C22 UNL     1       0.003  -0.594  -1.665  1.00  0.00           C  
HETATM   36  C23 UNL     1      -0.013   0.119  -0.489  1.00  0.00           C  
HETATM   37  H1  UNL     1      -3.586   5.441   1.921  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.353   4.014   1.116  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.939   4.888   0.356  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.475   4.213   2.168  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.834   3.580   3.122  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.973   2.476   0.384  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.292   1.853   1.377  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.750  -0.973   4.724  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.853   2.107   1.293  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.395   3.003   0.828  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.348   2.397  -1.169  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.367   1.093  -3.296  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.026   0.538  -5.034  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.159  -0.644  -7.169  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.671  -2.993  -7.298  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.597  -4.051  -5.293  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.208  -5.443  -1.326  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.667  -1.446  -1.802  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.699  -0.170   0.311  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7   14   14
CONECT    7    8    9   10
CONECT   10   11   12   13
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   17   44
CONECT   18   19
CONECT   19   20   45   46
CONECT   20   21   21   36
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   35
CONECT   24   25   25   29
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   30   31   34   34
CONECT   31   32   32
CONECT   32   33
CONECT   33   34   53
CONECT   35   36   36   54
CONECT   36   55
END

HMDB0251640
     RDKit          3D
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imi...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.3960    4.5183    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6583    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    2.3019    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.4217    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.5832    3.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -0.1035    3.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.1239    4.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.3333    4.0878 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.8209    5.7103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.2534    5.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -1.6421    4.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.0091    5.6767 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.2462    6.1347 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.3424    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.1659    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.2561    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.1374    3.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.2642    1.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.9597    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.1892   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.5426   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.8195   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -0.2583   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.0319   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -0.4825   -5.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.1590   -6.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.4566   -6.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -3.0190   -5.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.3279   -4.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.9940   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.4916   -1.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.4436   -0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -4.5218   -1.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -4.2412   -2.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.5944   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.1189   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    5.4411    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    4.0135    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    4.8882    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    4.2130    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    3.5802    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    2.4759    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.8529    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.9729    4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.1072    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    3.0029    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.3967   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.0929   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.5379   -5.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.6441   -7.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -2.9929   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -4.0508   -5.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -5.4434   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.4464   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.1704    0.3108 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  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  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  2  0
 18  4  1  0
 36 20  1  0
 29 24  1  0
 34 30  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 33 53  1  0
 35 54  1  0
 36 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylate	Generator
4-(1,1,2,2,2-Pentafluoroethyl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate	HMDB
DuP 532	HMDB

Chemical Formula

C₂₃H₁₉F₅N₆O₂

Average Molecular Weight

506.437

Monoisotopic Molecular Weight

506.148964691

IUPAC Name

4-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid

Traditional Name

5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}imidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C23H19F5N6O2/c1-2-5-17-29-19(22(24,25)23(26,27)28)18(21(35)36)34(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-30-32-33-31-20/h3-4,6-11H,2,5,12H2,1H3,(H,35,36)(H,30,31,32,33)

InChI Key

RQGDXPDTZWGCQI-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
Phenyltetrazole
1,2,4,5-tetrasubstituted imidazole
Imidazole-4-carbonyl group
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Tetrazole
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen 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 (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	4.64	ALOGPS
logP	5.76	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	132.09 m³·mol⁻¹	ChemAxon
Polarizability	44.87 Å³	ChemAxon
Number of Rings	4	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]+	200.92	30932474
DeepCCS	[M-H]-	198.524	30932474
DeepCCS	[M-2H]-	231.408	30932474
DeepCCS	[M+Na]+	206.833	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	206.1	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid	CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O)C(F)(F)C(F)(F)F	3075.5	Standard polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid	CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O)C(F)(F)C(F)(F)F	3308.7	Standard non polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid	CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O)C(F)(F)C(F)(F)F	3429.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid,2TMS,isomer #1	CCCC1=NC(C(F)(F)C(F)(F)F)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3415.2	Semi standard non polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid,2TMS,isomer #1	CCCC1=NC(C(F)(F)C(F)(F)F)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3351.4	Standard non polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid,2TMS,isomer #1	CCCC1=NC(C(F)(F)C(F)(F)F)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3805.3	Standard polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid,2TBDMS,isomer #1	CCCC1=NC(C(F)(F)C(F)(F)F)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	3701.7	Semi standard non polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid,2TBDMS,isomer #1	CCCC1=NC(C(F)(F)C(F)(F)F)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	3807.7	Standard non polar	33892256
2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid,2TBDMS,isomer #1	CCCC1=NC(C(F)(F)C(F)(F)F)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	3866.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 10V, Positive-QTOF	splash10-0a4i-0010090000-606e2e13761ce3308db4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 20V, Positive-QTOF	splash10-052r-0090220000-6c86a6d5cc909ad19210	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 40V, Positive-QTOF	splash10-000i-0390100000-cc5793d6a6cc53db0b8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 10V, Negative-QTOF	splash10-0bt9-0010790000-846095e117c7bc5a3f37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 20V, Negative-QTOF	splash10-0006-3003900000-628e48847c4bdb496ef6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid 40V, Negative-QTOF	splash10-0uy0-0390000000-e98e256d0bc42bfdf9be	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

54767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60770

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 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid (HMDB0251640)

MOL for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

3D MOL for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

3D SDF for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

3D-SDF for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

PDB for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

3D PDB for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

SMILES for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

INCHI for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

Structure for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

3D Structure for HMDB0251640 (2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra