N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

C38H40Cl2F3N7O3 — CID 54177392

About N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (PubChem CID 54177392) has the molecular formula C38H40Cl2F3N7O3 and a molecular weight of 770.68 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
• PubChem CID: 54177392
• Molecular Formula: C38H40Cl2F3N7O3
• Molecular Weight: 770.68 g/mol
• Exact Mass: 769.25
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
• SMILES: COc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(C(=O)c2nc3ccccc3n2CCCC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C38H40Cl2F3N7O3/c1-48(37(52)28-20-26(9-11-34(28)53-2)32-22-44-47-46-32)23-27(25-8-10-29(39)30(40)21-25)14-19-49-17-12-24(13-18-49)35(51)36-45-31-6-3-4-7-33(31)50(36)16-5-15-38(41,42)43/h3-4,6-11,20-22,24,27H,5,12-19,23H2,1-2H3,(H,44,46,47)
• InChIKey: OZIYUAKDPCNTRR-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.68
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (CID 54177392) is N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is COc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(C(=O)c2nc3ccccc3n2CCCC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

The InChIKey is OZIYUAKDPCNTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2F3N7O3/c1-48(37(52)28-20-26(9-11-34(28)53-2)32-22-44-47-46-32)23-27(25-8-10-29(39)30(40)21-25)14-19-49-17-12-24(13-18-49)35(51)36-45-31-6-3-4-7-33(31)50(36)16-5-15-38(41,42)43/h3-4,6-11,20-22,24,27H,5,12-19,23H2,1-2H3,(H,44,46,47).

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide has a molecular weight of 770.68 g/mol, XLogP of 8.32, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is sourced from PubChem (CID 54177392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).