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

C31H26Cl2FN3O3 — CID 155003990

IUPAC2-[(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
SMILESCCC[C@@H](NC(=O)c1ccc(C2C(c3nc4cc(Cl)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H26Cl2FN3O3/c1-2-7-25(17-8-4-3-5-9-17)37-30(38)18-12-13-19(21(14-18)31(39)40)28-20(10-6-11-22(28)32)29-35-26-15-23(33)24(34)16-27(26)36-29/h3-6,8-16,22,25,28H,2,7H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t22-,25+,28?/m0/s1
InChIKeyFTNPNJHTUSUBSD-LZOBGLDGSA-N
MW578.47 g/mol
LogP7.67
Rot. Bonds8

About 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

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 (PubChem CID 155003990) has the molecular formula C31H26Cl2FN3O3 and a molecular weight of 578.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155003990
Molecular FormulaC31H26Cl2FN3O3
Molecular Weight578.47 g/mol
Exact Mass577.13
IUPAC Name2-[(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
SMILESCCC[C@@H](NC(=O)c1ccc(C2C(c3nc4cc(Cl)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H26Cl2FN3O3/c1-2-7-25(17-8-4-3-5-9-17)37-30(38)18-12-13-19(21(14-18)31(39)40)28-20(10-6-11-22(28)32)29-35-26-15-23(33)24(34)16-27(26)36-29/h3-6,8-16,22,25,28H,2,7H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t22-,25+,28?/m0/s1
InChIKeyFTNPNJHTUSUBSD-LZOBGLDGSA-N
XLogP7.67
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.47
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](NC(=O)c1ccc(C2C(c3nc4cc(Cl)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FTNPNJHTUSUBSD-LZOBGLDGSA-N. The full InChI is InChI=1S/C31H26Cl2FN3O3/c1-2-7-25(17-8-4-3-5-9-17)37-30(38)18-12-13-19(21(14-18)31(39)40)28-20(10-6-11-22(28)32)29-35-26-15-23(33)24(34)16-27(26)36-29/h3-6,8-16,22,25,28H,2,7H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t22-,25+,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.47 g/mol, XLogP of 7.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155003990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).