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

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

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

Launch Full Analysis

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).