4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid

C28H26ClF2N3O2 — CID 66619283

IUPAC4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C28H26ClF2N3O2/c29-20-10-6-18(7-11-20)27-33-24-14-22(30)23(31)15-25(24)34(27)26(17-4-2-1-3-5-17)16-32-21-12-8-19(9-13-21)28(35)36/h6-15,17,26,32H,1-5,16H2,(H,35,36)
InChIKeyOSDMPISKANFXCX-UHFFFAOYSA-N
MW509.98 g/mol
LogP7.57
Rot. Bonds7

About 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid

4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid (PubChem CID 66619283) has the molecular formula C28H26ClF2N3O2 and a molecular weight of 509.98 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
PubChem CID66619283
Molecular FormulaC28H26ClF2N3O2
Molecular Weight509.98 g/mol
Exact Mass509.17
IUPAC Name4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C28H26ClF2N3O2/c29-20-10-6-18(7-11-20)27-33-24-14-22(30)23(31)15-25(24)34(27)26(17-4-2-1-3-5-17)16-32-21-12-8-19(9-13-21)28(35)36/h6-15,17,26,32H,1-5,16H2,(H,35,36)
InChIKeyOSDMPISKANFXCX-UHFFFAOYSA-N
XLogP7.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]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-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid (CID 66619283) is 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid is O=C(O)c1ccc(NCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid?
The InChIKey is OSDMPISKANFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O2/c29-20-10-6-18(7-11-20)27-33-24-14-22(30)23(31)15-25(24)34(27)26(17-4-2-1-3-5-17)16-32-21-12-8-19(9-13-21)28(35)36/h6-15,17,26,32H,1-5,16H2,(H,35,36).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid?
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid has a molecular weight of 509.98 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid is sourced from PubChem (CID 66619283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).