4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid

C32H29ClN4O3 — CID 146464518

About 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid

4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid (PubChem CID 146464518) has the molecular formula C32H29ClN4O3 and a molecular weight of 553.06 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid
• PubChem CID: 146464518
• Molecular Formula: C32H29ClN4O3
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid
• SMILES: CCc1c(-c2ccc(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccnc1C(=O)O
• InChI: InChI=1S/C32H29ClN4O3/c1-4-22-23(12-13-34-29(22)32(39)40)21-10-11-24(26(33)16-21)31(38)35-17-25(20-8-6-5-7-9-20)30-36-27-14-18(2)19(3)15-28(27)37-30/h5-16,25H,4,17H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: PBMQGJZEZUQAKS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?

The IUPAC name of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid (CID 146464518) is 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid.

What is the SMILES notation for 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?

The canonical SMILES for 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid is CCc1c(-c2ccc(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccnc1C(=O)O.

What is the InChIKey of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?

The InChIKey is PBMQGJZEZUQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3/c1-4-22-23(12-13-34-29(22)32(39)40)21-10-11-24(26(33)16-21)31(38)35-17-25(20-8-6-5-7-9-20)30-36-27-14-18(2)19(3)15-28(27)37-30/h5-16,25H,4,17H2,1-3H3,(H,35,38)(H,36,37)(H,39,40).

What are the key properties of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?

4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid has a molecular weight of 553.06 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid is sourced from PubChem (CID 146464518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).