2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid

C29H32ClF2N3O3 — CID 53319655

IUPAC2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C29H32ClF2N3O3/c30-20-10-8-19(9-11-20)28-34-24-15-22(31)23(32)16-25(24)35(28)27(18-4-2-1-3-5-18)29(38)33-21-12-6-17(7-13-21)14-26(36)37/h8-11,15-18,21,27H,1-7,12-14H2,(H,33,38)(H,36,37)/t17?,21?,27-/m0/s1
InChIKeyLFPOULBZNPCWSF-NAHGBKNOSA-N
MW544.04 g/mol
LogP6.91
Rot. Bonds7

About 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid

2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid (PubChem CID 53319655) has the molecular formula C29H32ClF2N3O3 and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid
PubChem CID53319655
Molecular FormulaC29H32ClF2N3O3
Molecular Weight544.04 g/mol
Exact Mass543.21
IUPAC Name2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C29H32ClF2N3O3/c30-20-10-8-19(9-11-20)28-34-24-15-22(31)23(32)16-25(24)35(28)27(18-4-2-1-3-5-18)29(38)33-21-12-6-17(7-13-21)14-26(36)37/h8-11,15-18,21,27H,1-7,12-14H2,(H,33,38)(H,36,37)/t17?,21?,27-/m0/s1
InChIKeyLFPOULBZNPCWSF-NAHGBKNOSA-N
XLogP6.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid
CID 49837869
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-[6-Chloro-2-(4-Chlorophenyl)-5-Fluoro-1h-Benzimidazol-1-Yl]-N-Cyclohexyl-2-[(2s)-Oxan-2-Yl]acetamide
CID 126962408
(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
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-N-(2-Cyanophenyl)-2-Cyclohexylacetamide
CID 126962413
Trans-4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)cyclohexyl Hydrogen Sulfate
CID 126962421
(2s)-2-[2-(4-Chlorophenyl)-1h-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide
CID 49817357
N-{3-[1-(2-chlorobenzyl)-1H-benzimidazol-2-yl]propyl}cyclohexanecarboxamide
CID 16012660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid (CID 53319655) is 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid is O=C(O)CC1CCC(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CC1.
What is the InChIKey of 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid?
The InChIKey is LFPOULBZNPCWSF-NAHGBKNOSA-N. The full InChI is InChI=1S/C29H32ClF2N3O3/c30-20-10-8-19(9-11-20)28-34-24-15-22(31)23(32)16-25(24)35(28)27(18-4-2-1-3-5-18)29(38)33-21-12-6-17(7-13-21)14-26(36)37/h8-11,15-18,21,27H,1-7,12-14H2,(H,33,38)(H,36,37)/t17?,21?,27-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid?
2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid has a molecular weight of 544.04 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 53319655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).