2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol

C24H36F6N2O2 — CID 162584304

About 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol

2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 162584304) has the molecular formula C24H36F6N2O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
• PubChem CID: 162584304
• Molecular Formula: C24H36F6N2O2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.27
• IUPAC Name: 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
• SMILES: CC[C@H]1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](CC)N1CC(O)OC(C)(C)C
• InChI: InChI=1S/C24H36F6N2O2/c1-6-19-11-18(12-20(7-2)32(19)14-21(33)34-22(3,4)5)31-13-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h8-10,18-21,31,33H,6-7,11-14H2,1-5H3/t19-,20-,21?/m0/s1
• InChIKey: HGHKKHLHZIDDTL-AHTKWCMKSA-N
• XLogP: 5.97
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

The IUPAC name of 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol (CID 162584304) is 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol.

What is the SMILES notation for 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

The canonical SMILES for 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol is CC[C@H]1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](CC)N1CC(O)OC(C)(C)C.

What is the InChIKey of 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

The InChIKey is HGHKKHLHZIDDTL-AHTKWCMKSA-N. The full InChI is InChI=1S/C24H36F6N2O2/c1-6-19-11-18(12-20(7-2)32(19)14-21(33)34-22(3,4)5)31-13-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h8-10,18-21,31,33H,6-7,11-14H2,1-5H3/t19-,20-,21?/m0/s1.

What are the key properties of 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 498.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,6-diethylpiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 162584304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).