N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C29H29Cl2F6N3O3 — CID 42611207

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 42611207) has the molecular formula C29H29Cl2F6N3O3 and a molecular weight of 652.46 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 42611207
• Molecular Formula: C29H29Cl2F6N3O3
• Molecular Weight: 652.46 g/mol
• Exact Mass: 651.15
• IUPAC Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C29H29Cl2F6N3O3/c1-16(41)39-8-5-17(6-9-39)27(43)40-10-7-25(22(15-40)18-3-4-23(30)24(31)13-18)38(2)26(42)19-11-20(28(32,33)34)14-21(12-19)29(35,36)37/h3-4,11-14,17,22,25H,5-10,15H2,1-2H3/t22-,25+/m0/s1
• InChIKey: PLMUPHYPECRQJW-WIOPSUGQSA-N
• XLogP: 6.75
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.46
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-methyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 42611207) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[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-methyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is PLMUPHYPECRQJW-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H29Cl2F6N3O3/c1-16(41)39-8-5-17(6-9-39)27(43)40-10-7-25(22(15-40)18-3-4-23(30)24(31)13-18)38(2)26(42)19-11-20(28(32,33)34)14-21(12-19)29(35,36)37/h3-4,11-14,17,22,25H,5-10,15H2,1-2H3/t22-,25+/m0/s1.

What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 652.46 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 42611207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).