(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

C26H29F8N3O — CID 91186514

About (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 91186514) has the molecular formula C26H29F8N3O and a molecular weight of 551.52 g/mol. Its IUPAC name is (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• PubChem CID: 91186514
• Molecular Formula: C26H29F8N3O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.22
• IUPAC Name: (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@H](N(C)CCF)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H29F8N3O/c1-16-10-20(28)4-5-22(16)23-14-21(35(2)9-7-27)6-8-37(23)24(38)36(3)15-17-11-18(25(29,30)31)13-19(12-17)26(32,33)34/h4-5,10-13,21,23H,6-9,14-15H2,1-3H3/t21-,23-/m1/s1
• InChIKey: DBRSMWWJUYLRQP-FYYLOGMGSA-N
• XLogP: 6.83
• TPSA: 26.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

The IUPAC name of (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 91186514) is (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

The canonical SMILES for (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@H](N(C)CCF)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

The InChIKey is DBRSMWWJUYLRQP-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H29F8N3O/c1-16-10-20(28)4-5-22(16)23-14-21(35(2)9-7-27)6-8-37(23)24(38)36(3)15-17-11-18(25(29,30)31)13-19(12-17)26(32,33)34/h4-5,10-13,21,23H,6-9,14-15H2,1-3H3/t21-,23-/m1/s1.

What are the key properties of (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 91186514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).