N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

C29H33Cl2F6N3O2 — CID 87627351

About N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87627351) has the molecular formula C29H33Cl2F6N3O2 and a molecular weight of 640.50 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 87627351
• Molecular Formula: C29H33Cl2F6N3O2
• Molecular Weight: 640.50 g/mol
• Exact Mass: 639.19
• IUPAC Name: N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
• SMILES: CC(=O)N1CCC(N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(C)c(Cl)c3)C2)CC1.Cl
• InChI: InChI=1S/C29H32ClF6N3O2.ClH/c1-17-4-5-19(14-25(17)30)24-16-39(23-6-9-38(10-7-23)18(2)40)11-8-26(24)37(3)27(41)20-12-21(28(31,32)33)15-22(13-20)29(34,35)36;/h4-5,12-15,23-24,26H,6-11,16H2,1-3H3;1H/t24-,26+;/m0./s1
• InChIKey: IPFAEJPCUBNLMP-ZFGDHOEWSA-N
• XLogP: 7.05
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.50
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (CID 87627351) is N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.

What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?

The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is CC(=O)N1CCC(N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(C)c(Cl)c3)C2)CC1.Cl.

What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?

The InChIKey is IPFAEJPCUBNLMP-ZFGDHOEWSA-N. The full InChI is InChI=1S/C29H32ClF6N3O2.ClH/c1-17-4-5-19(14-25(17)30)24-16-39(23-6-9-38(10-7-23)18(2)40)11-8-26(24)37(3)27(41)20-12-21(28(31,32)33)15-22(13-20)29(34,35)36;/h4-5,12-15,23-24,26H,6-11,16H2,1-3H3;1H/t24-,26+;/m0./s1.

What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?

N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 640.50 g/mol, XLogP of 7.05, 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-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87627351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).