N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide

C29H33Cl2N5O3 — CID 68931912

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide (PubChem CID 68931912) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide
• PubChem CID: 68931912
• Molecular Formula: C29H33Cl2N5O3
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc4nc(C)[nH]c4c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C29H33Cl2N5O3/c1-17-32-25-7-5-21(15-26(25)33-17)28(38)34(3)27-10-13-36(16-22(27)20-4-6-23(30)24(31)14-20)29(39)19-8-11-35(12-9-19)18(2)37/h4-7,14-15,19,22,27H,8-13,16H2,1-3H3,(H,32,33)/t22-,27+/m0/s1
• InChIKey: CNYFQXZYABCOND-WXVAWEFUSA-N
• XLogP: 4.89
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide (CID 68931912) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc4nc(C)[nH]c4c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide?

The InChIKey is CNYFQXZYABCOND-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H33Cl2N5O3/c1-17-32-25-7-5-21(15-26(25)33-17)28(38)34(3)27-10-13-36(16-22(27)20-4-6-23(30)24(31)14-20)29(39)19-8-11-35(12-9-19)18(2)37/h4-7,14-15,19,22,27H,8-13,16H2,1-3H3,(H,32,33)/t22-,27+/m0/s1.

What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide?

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,2-dimethyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 68931912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).