2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid

C31H23Cl3FN3O3 — CID 154995850

IUPAC2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C31H23Cl3FN3O3/c1-2-4-25(16-7-10-18(32)11-8-16)38-30(39)17-9-12-19(21(13-17)31(40)41)28-20(5-3-6-22(28)33)29-36-26-14-23(34)24(35)15-27(26)37-29/h3,5-15,25H,2,4H2,1H3,(H,36,37)(H,38,39)(H,40,41)
InChIKeyGKVRUHIWKOTYMR-UHFFFAOYSA-N
MW610.90 g/mol
LogP8.97
Rot. Bonds8

About 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid

2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid (PubChem CID 154995850) has the molecular formula C31H23Cl3FN3O3 and a molecular weight of 610.90 g/mol. Its IUPAC name is 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
PubChem CID154995850
Molecular FormulaC31H23Cl3FN3O3
Molecular Weight610.90 g/mol
Exact Mass609.08
IUPAC Name2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C31H23Cl3FN3O3/c1-2-4-25(16-7-10-18(32)11-8-16)38-30(39)17-9-12-19(21(13-17)31(40)41)28-20(5-3-6-22(28)33)29-36-26-14-23(34)24(35)15-27(26)37-29/h3,5-15,25H,2,4H2,1H3,(H,36,37)(H,38,39)(H,40,41)
InChIKeyGKVRUHIWKOTYMR-UHFFFAOYSA-N
XLogP8.97
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.90
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995933
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 155004164
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
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-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995914
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
CID 158697968
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-[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-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
CID 154603339

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid (CID 154995850) is 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid is CCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
The InChIKey is GKVRUHIWKOTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl3FN3O3/c1-2-4-25(16-7-10-18(32)11-8-16)38-30(39)17-9-12-19(21(13-17)31(40)41)28-20(5-3-6-22(28)33)29-36-26-14-23(34)24(35)15-27(26)37-29/h3,5-15,25H,2,4H2,1H3,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid has a molecular weight of 610.90 g/mol, XLogP of 8.97, 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-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid is sourced from PubChem (CID 154995850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).