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

C33H33Cl2F3N4O4 — CID 162576901

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

N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide (PubChem CID 162576901) has the molecular formula C33H33Cl2F3N4O4 and a molecular weight of 677.55 g/mol. Its IUPAC name is N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide
• PubChem CID: 162576901
• Molecular Formula: C33H33Cl2F3N4O4
• Molecular Weight: 677.55 g/mol
• Exact Mass: 676.18
• IUPAC Name: N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide
• SMILES: COc1ccc(OC(F)(F)F)cc1C(=O)N(C)C[C@H](CCN1CCC(C(=O)c2nc3ccccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H33Cl2F3N4O4/c1-41(32(44)24-18-23(46-33(36,37)38)8-10-29(24)45-2)19-22(21-7-9-25(34)26(35)17-21)13-16-42-14-11-20(12-15-42)30(43)31-39-27-5-3-4-6-28(27)40-31/h3-10,17-18,20,22H,11-16,19H2,1-2H3,(H,39,40)/t22-/m0/s1
• InChIKey: SWZKVYJQMGTARW-QFIPXVFZSA-N
• XLogP: 7.62
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.55
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide (CID 162576901) is N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide is COc1ccc(OC(F)(F)F)cc1C(=O)N(C)C[C@H](CCN1CCC(C(=O)c2nc3ccccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is SWZKVYJQMGTARW-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33Cl2F3N4O4/c1-41(32(44)24-18-23(46-33(36,37)38)8-10-29(24)45-2)19-22(21-7-9-25(34)26(35)17-21)13-16-42-14-11-20(12-15-42)30(43)31-39-27-5-3-4-6-28(27)40-31/h3-10,17-18,20,22H,11-16,19H2,1-2H3,(H,39,40)/t22-/m0/s1.

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

N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide has a molecular weight of 677.55 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 162576901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).