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

C28H24ClF2N3O3 — CID 68646062

IUPAC4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3c(F)c(F)ccc32)cc1
InChIInChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-24-22(15-14-21(30)23(24)31)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)
InChIKeyMAEZIIFTQCEVON-UHFFFAOYSA-N
MW523.97 g/mol
LogP7.09
Rot. Bonds6

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

4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (PubChem CID 68646062) has the molecular formula C28H24ClF2N3O3 and a molecular weight of 523.97 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
PubChem CID68646062
Molecular FormulaC28H24ClF2N3O3
Molecular Weight523.97 g/mol
Exact Mass523.15
IUPAC Name4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3c(F)c(F)ccc32)cc1
InChIInChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-24-22(15-14-21(30)23(24)31)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)
InChIKeyMAEZIIFTQCEVON-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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Related Compounds

2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
CID 141238102
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate
CID 68645286
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 53326213
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopentylacetamide
CID 66619313
4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 67379543
4-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
CID 46183723
(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
CID 68694608
4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid
CID 68732603
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopropylacetamide
CID 66619256
1-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 68645313

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (CID 68646062) is 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3c(F)c(F)ccc32)cc1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The InChIKey is MAEZIIFTQCEVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-24-22(15-14-21(30)23(24)31)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
4-[[2-[2-(4-chlorophenyl)-4,5-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 4-[[2-[2-(4-chlorophenyl)-4,5-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is sourced from PubChem (CID 68646062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).