2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C31H26FN3O3 — CID 154603359

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H26FN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)28-22(12-8-13-24(28)32)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyFTOPLJXSQJRZKR-RUZDIDTESA-N
MW507.57 g/mol
LogP7.01
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603359) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154603359
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H26FN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)28-22(12-8-13-24(28)32)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyFTOPLJXSQJRZKR-RUZDIDTESA-N
XLogP7.01
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603359) is 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is FTOPLJXSQJRZKR-RUZDIDTESA-N. The full InChI is InChI=1S/C31H26FN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)28-22(12-8-13-24(28)32)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 507.57 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).