4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid

C28H24ClF2N3O3 — CID 53324921

IUPAC4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)ccc32)c(F)c1
InChIInChI=1S/C28H24ClF2N3O3/c29-19-9-6-17(7-10-19)26-32-23-15-20(30)11-13-24(23)34(26)25(16-4-2-1-3-5-16)27(35)33-22-12-8-18(28(36)37)14-21(22)31/h6-16,25H,1-5H2,(H,33,35)(H,36,37)/t25-/m0/s1
InChIKeyZEZBGNHZVYOPGB-VWLOTQADSA-N
MW523.97 g/mol
LogP7.09
Rot. Bonds6

About 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid

4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid (PubChem CID 53324921) has the molecular formula C28H24ClF2N3O3 and a molecular weight of 523.97 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
PubChem CID53324921
Molecular FormulaC28H24ClF2N3O3
Molecular Weight523.97 g/mol
Exact Mass523.15
IUPAC Name4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)ccc32)c(F)c1
InChIInChI=1S/C28H24ClF2N3O3/c29-19-9-6-17(7-10-19)26-32-23-15-20(30)11-13-24(23)34(26)25(16-4-2-1-3-5-16)27(35)33-22-12-8-18(28(36)37)14-21(22)31/h6-16,25H,1-5H2,(H,33,35)(H,36,37)/t25-/m0/s1
InChIKeyZEZBGNHZVYOPGB-VWLOTQADSA-N
XLogP7.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603397
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
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-Phenylacetamide
CID 126962409
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-(2-Fluorophenyl)acetamide
CID 126962412
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
rac-3-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)phenyl)propanoic acid
CID 44198480
6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid (CID 53324921) is 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)ccc32)c(F)c1.
What is the InChIKey of 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The InChIKey is ZEZBGNHZVYOPGB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24ClF2N3O3/c29-19-9-6-17(7-10-19)26-32-23-15-20(30)11-13-24(23)34(26)25(16-4-2-1-3-5-16)27(35)33-22-12-8-18(28(36)37)14-21(22)31/h6-16,25H,1-5H2,(H,33,35)(H,36,37)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid has a molecular weight of 523.97 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 53324921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).