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

C32H24Cl2F3N3O3 — CID 155004108

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

2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid (PubChem CID 155004108) has the molecular formula C32H24Cl2F3N3O3 and a molecular weight of 626.46 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
• PubChem CID: 155004108
• Molecular Formula: C32H24Cl2F3N3O3
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.11
• IUPAC Name: 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
• SMILES: CCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C32H24Cl2F3N3O3/c1-2-6-25(20-14-12-18(33)16-23(20)32(35,36)37)40-30(41)17-11-13-19(22(15-17)31(42)43)28-21(7-5-8-24(28)34)29-38-26-9-3-4-10-27(26)39-29/h3-5,7-16,25H,2,6H2,1H3,(H,38,39)(H,40,41)(H,42,43)
• InChIKey: GDKJTKBLSJKGGH-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid?

The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid (CID 155004108) is 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid is CCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid?

The InChIKey is GDKJTKBLSJKGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2F3N3O3/c1-2-6-25(20-14-12-18(33)16-23(20)32(35,36)37)40-30(41)17-11-13-19(22(15-17)31(42)43)28-21(7-5-8-24(28)34)29-38-26-9-3-4-10-27(26)39-29/h3-5,7-16,25H,2,6H2,1H3,(H,38,39)(H,40,41)(H,42,43).

What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid?

2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid has a molecular weight of 626.46 g/mol, XLogP of 9.19, 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-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid is sourced from PubChem (CID 155004108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).