2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid

C32H24Cl2FN3O4 — CID 154995914

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

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (PubChem CID 154995914) has the molecular formula C32H24Cl2FN3O4 and a molecular weight of 604.47 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
• PubChem CID: 154995914
• Molecular Formula: C32H24Cl2FN3O4
• Molecular Weight: 604.47 g/mol
• Exact Mass: 603.11
• IUPAC Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
• SMILES: COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)N[C@H](c4ccc(Cl)cc4)C4CC4)cc3C(=O)O)[nH]c2cc1F
• InChI: InChI=1S/C32H24Cl2FN3O4/c1-42-27-15-26-25(14-24(27)35)36-30(37-26)21-3-2-4-23(34)28(21)20-12-9-18(13-22(20)32(40)41)31(39)38-29(16-5-6-16)17-7-10-19(33)11-8-17/h2-4,7-16,29H,5-6H2,1H3,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
• InChIKey: MDPXFCKTWFYCNU-LJAQVGFWSA-N
• XLogP: 7.93
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (CID 154995914) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)N[C@H](c4ccc(Cl)cc4)C4CC4)cc3C(=O)O)[nH]c2cc1F.

What is the InChIKey of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?

The InChIKey is MDPXFCKTWFYCNU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H24Cl2FN3O4/c1-42-27-15-26-25(14-24(27)35)36-30(37-26)21-3-2-4-23(34)28(21)20-12-9-18(13-22(20)32(40)41)31(39)38-29(16-5-6-16)17-7-10-19(33)11-8-17/h2-4,7-16,29H,5-6H2,1H3,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1.

What are the key properties of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid has a molecular weight of 604.47 g/mol, XLogP of 7.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154995914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).