2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid

C42H45FN4O7 — CID 67635838

About 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid

2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 67635838) has the molecular formula C42H45FN4O7 and a molecular weight of 736.84 g/mol. Its IUPAC name is 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
• PubChem CID: 67635838
• Molecular Formula: C42H45FN4O7
• Molecular Weight: 736.84 g/mol
• Exact Mass: 736.33
• IUPAC Name: 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccccc3C(=O)O)CC2)c2ccc(F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C42H45FN4O7/c1-45(41(49)31-23-36(52-2)39(54-4)37(24-31)53-3)25-29(27-13-15-32(43)16-14-27)19-22-46-20-17-28(18-21-46)38(48)40-44-34-11-7-8-12-35(34)47(40)26-30-9-5-6-10-33(30)42(50)51/h5-16,23-24,28-29H,17-22,25-26H2,1-4H3,(H,50,51)
• InChIKey: JMBFGESUOKBRCN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 123.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.84
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid (CID 67635838) is 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid is COc1cc(C(=O)N(C)CC(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccccc3C(=O)O)CC2)c2ccc(F)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?

The InChIKey is JMBFGESUOKBRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN4O7/c1-45(41(49)31-23-36(52-2)39(54-4)37(24-31)53-3)25-29(27-13-15-32(43)16-14-27)19-22-46-20-17-28(18-21-46)38(48)40-44-34-11-7-8-12-35(34)47(40)26-30-9-5-6-10-33(30)42(50)51/h5-16,23-24,28-29H,17-22,25-26H2,1-4H3,(H,50,51).

What are the key properties of 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid?

2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 736.84 g/mol, XLogP of 6.79, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67635838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).