4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

C29H25ClF3N3O3 — CID 53324265

IUPAC4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1
InChIKeyHGULPEXUXHAGBL-VWLOTQADSA-N
MW555.98 g/mol
LogP7.83
Rot. Bonds6

About 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid

4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 53324265) has the molecular formula C29H25ClF3N3O3 and a molecular weight of 555.98 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
PubChem CID53324265
Molecular FormulaC29H25ClF3N3O3
Molecular Weight555.98 g/mol
Exact Mass555.15
IUPAC Name4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1
InChIKeyHGULPEXUXHAGBL-VWLOTQADSA-N
XLogP7.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
rac-2-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)benzoic acid
CID 53323640
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 137502125
1-[(2-Chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid
CID 145982995

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid (CID 53324265) is 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is HGULPEXUXHAGBL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid?
4-[[(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 555.98 g/mol, XLogP of 7.83, 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)benzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53324265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).