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

C25H27F7N2O2 — CID 86624551

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide (PubChem CID 86624551) has the molecular formula C25H27F7N2O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
• PubChem CID: 86624551
• Molecular Formula: C25H27F7N2O2
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.20
• IUPAC Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(CCO)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27F7N2O2/c1-15-9-19(26)3-4-20(15)22-14-34(7-8-35)6-5-21(22)23(36)33(2)13-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h3-4,9-12,21-22,35H,5-8,13-14H2,1-2H3/t21-,22+/m1/s1
• InChIKey: QCSDPPBADVHWNG-YADHBBJMSA-N
• XLogP: 5.23
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide (CID 86624551) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide.

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

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

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

The InChIKey is QCSDPPBADVHWNG-YADHBBJMSA-N. The full InChI is InChI=1S/C25H27F7N2O2/c1-15-9-19(26)3-4-20(15)22-14-34(7-8-35)6-5-21(22)23(36)33(2)13-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h3-4,9-12,21-22,35H,5-8,13-14H2,1-2H3/t21-,22+/m1/s1.

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 520.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 86624551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).