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

C28H24ClF2N3O3 — CID 53323640

IUPAC2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H24ClF2N3O3/c29-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)28(36)37/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)(H,36,37)
InChIKeyPIBRONKWELTHEW-UHFFFAOYSA-N
MW523.97 g/mol
LogP7.09
Rot. Bonds6

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

2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (PubChem CID 53323640) has the molecular formula C28H24ClF2N3O3 and a molecular weight of 523.97 g/mol. Its IUPAC name is 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
PubChem CID53323640
Molecular FormulaC28H24ClF2N3O3
Molecular Weight523.97 g/mol
Exact Mass523.15
IUPAC Name2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H24ClF2N3O3/c29-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)28(36)37/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)(H,36,37)
InChIKeyPIBRONKWELTHEW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (CID 53323640) is 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The InChIKey is PIBRONKWELTHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N3O3/c29-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)28(36)37/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)(H,36,37).
What are the key properties of 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic 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 2-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is sourced from PubChem (CID 53323640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).