4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid

C29H25F2N3O5 — CID 126962447

IUPAC4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(C(=O)O)cc3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C29H25F2N3O5/c30-21-14-23-24(15-22(21)31)34(26(33-23)17-6-8-18(9-7-17)28(36)37)25(16-4-2-1-3-5-16)27(35)32-20-12-10-19(11-13-20)29(38)39/h6-16,25H,1-5H2,(H,32,35)(H,36,37)(H,38,39)/t25-/m0/s1
InChIKeyQDMREZZQQIMRQR-VWLOTQADSA-N
MW533.53 g/mol
LogP6.14
Rot. Bonds7

About 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid

4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid (PubChem CID 126962447) has the molecular formula C29H25F2N3O5 and a molecular weight of 533.53 g/mol. Its IUPAC name is 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid
PubChem CID126962447
Molecular FormulaC29H25F2N3O5
Molecular Weight533.53 g/mol
Exact Mass533.18
IUPAC Name4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(C(=O)O)cc3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C29H25F2N3O5/c30-21-14-23-24(15-22(21)31)34(26(33-23)17-6-8-18(9-7-17)28(36)37)25(16-4-2-1-3-5-16)27(35)32-20-12-10-19(11-13-20)29(38)39/h6-16,25H,1-5H2,(H,32,35)(H,36,37)(H,38,39)/t25-/m0/s1
InChIKeyQDMREZZQQIMRQR-VWLOTQADSA-N
XLogP6.14
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid
CID 49837869
N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10114595
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603359
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Methylbenzoic Acid
CID 49837867
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)benzoic Acid
CID 49837870
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3,5-Difluorobenzoic Acid
CID 49837871
(S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)benzoic acid
CID 53319654
4-{[(2s)-2-Cyclohexyl-2-{5,6-Difluoro-2-[4-(1,3-Thiazol-2-Yl)phenyl]-1h-Benzimidazol-1-Yl}acetyl]amino}benzoic Acid
CID 126962422
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid (CID 126962447) is 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(C(=O)O)cc3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid?
The InChIKey is QDMREZZQQIMRQR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25F2N3O5/c30-21-14-23-24(15-22(21)31)34(26(33-23)17-6-8-18(9-7-17)28(36)37)25(16-4-2-1-3-5-16)27(35)32-20-12-10-19(11-13-20)29(38)39/h6-16,25H,1-5H2,(H,32,35)(H,36,37)(H,38,39)/t25-/m0/s1.
What are the key properties of 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid?
4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid has a molecular weight of 533.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-2-(4-carboxyanilino)-1-cyclohexyl-2-oxoethyl]-5,6-difluorobenzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 126962447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).