2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C31H24ClF2N3O3 — CID 154995933

IUPAC2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3c(F)cc(F)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H24ClF2N3O3/c1-2-7-25(17-8-4-3-5-9-17)36-30(38)18-12-13-20(22(14-18)31(39)40)27-21(10-6-11-23(27)32)29-35-26-16-19(33)15-24(34)28(26)37-29/h3-6,8-16,25H,2,7H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t25-/m1/s1
InChIKeyVIWJZOGRSNJCOS-RUZDIDTESA-N
MW560.00 g/mol
LogP7.80
Rot. Bonds8

About 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154995933) has the molecular formula C31H24ClF2N3O3 and a molecular weight of 560.00 g/mol. Its IUPAC name is 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154995933
Molecular FormulaC31H24ClF2N3O3
Molecular Weight560.00 g/mol
Exact Mass559.15
IUPAC Name2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3c(F)cc(F)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H24ClF2N3O3/c1-2-7-25(17-8-4-3-5-9-17)36-30(38)18-12-13-20(22(14-18)31(39)40)27-21(10-6-11-23(27)32)29-35-26-16-19(33)15-24(34)28(26)37-29/h3-6,8-16,25H,2,7H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t25-/m1/s1
InChIKeyVIWJZOGRSNJCOS-RUZDIDTESA-N
XLogP7.80
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.00
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide
CID 154996018
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
CID 155004136
2-[(6S)-6-chloro-2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155003990
2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 142531734
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154995933) is 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3c(F)cc(F)cc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is VIWJZOGRSNJCOS-RUZDIDTESA-N. The full InChI is InChI=1S/C31H24ClF2N3O3/c1-2-7-25(17-8-4-3-5-9-17)36-30(38)18-12-13-20(22(14-18)31(39)40)27-21(10-6-11-23(27)32)29-35-26-16-19(33)15-24(34)28(26)37-29/h3-6,8-16,25H,2,7H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t25-/m1/s1.
What are the key properties of 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 560.00 g/mol, XLogP of 7.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154995933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).