N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide

C29H31F6N3O3 — CID 87628133

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 87628133) has the molecular formula C29H31F6N3O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
• PubChem CID: 87628133
• Molecular Formula: C29H31F6N3O3
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3ccc(C(F)(F)F)cc3)C(c3ccc(C(F)(F)F)cc3)C2)CC1
• InChI: InChI=1S/C29H31F6N3O3/c1-18(39)37-14-11-21(12-15-37)27(41)38-16-13-25(24(17-38)19-3-7-22(8-4-19)28(30,31)32)36(2)26(40)20-5-9-23(10-6-20)29(33,34)35/h3-10,21,24-25H,11-17H2,1-2H3
• InChIKey: MJUXYTCHLJTNTC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide (CID 87628133) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide is CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3ccc(C(F)(F)F)cc3)C(c3ccc(C(F)(F)F)cc3)C2)CC1.

What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?

The InChIKey is MJUXYTCHLJTNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O3/c1-18(39)37-14-11-21(12-15-37)27(41)38-16-13-25(24(17-38)19-3-7-22(8-4-19)28(30,31)32)36(2)26(40)20-5-9-23(10-6-20)29(33,34)35/h3-10,21,24-25H,11-17H2,1-2H3.

What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?

N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 583.57 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87628133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).