(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide

C29H32F6N4O3 — CID 87619247

About (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide

(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (PubChem CID 87619247) has the molecular formula C29H32F6N4O3 and a molecular weight of 598.59 g/mol. Its IUPAC name is (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
• PubChem CID: 87619247
• Molecular Formula: C29H32F6N4O3
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.24
• IUPAC Name: (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
• InChI: InChI=1S/C29H32F6N4O3/c1-19(40)37-10-12-38(13-11-37)27(42)39-9-8-24(25(18-39)21-6-4-3-5-7-21)26(41)36(2)17-20-14-22(28(30,31)32)16-23(15-20)29(33,34)35/h3-7,14-16,24-25H,8-13,17-18H2,1-2H3/t24-,25+/m1/s1
• InChIKey: KANJLIPUMCDXSI-RPBOFIJWSA-N
• XLogP: 5.07
• TPSA: 64.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?

The IUPAC name of (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (CID 87619247) is (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

What is the SMILES notation for (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?

The canonical SMILES for (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is CC(=O)N1CCN(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1.

What is the InChIKey of (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?

The InChIKey is KANJLIPUMCDXSI-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H32F6N4O3/c1-19(40)37-10-12-38(13-11-37)27(42)39-9-8-24(25(18-39)21-6-4-3-5-7-21)26(41)36(2)17-20-14-22(28(30,31)32)16-23(15-20)29(33,34)35/h3-7,14-16,24-25H,8-13,17-18H2,1-2H3/t24-,25+/m1/s1.

What are the key properties of (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?

(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide has a molecular weight of 598.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 87619247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).