2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine

C26H33F3N2O2 — CID 58956590

About 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine

2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine (PubChem CID 58956590) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine.

Molecular Properties

• Compound Name: 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine
• PubChem CID: 58956590
• Molecular Formula: C26H33F3N2O2
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.25
• IUPAC Name: 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine
• SMILES: CCN(CC)CCOC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C26H33F3N2O2/c1-3-31(4-2)14-15-32-17-20-11-12-21-24(18-8-6-5-7-9-18)30-23-13-10-19(26(27,28)29)16-22(23)25(21)33-20/h5-10,13,16,20-21,24-25,30H,3-4,11-12,14-15,17H2,1-2H3/t20-,21+,24+,25+/m1/s1
• InChIKey: QXIVAGOJJNVPSN-QKYMMTCKSA-N
• XLogP: 6.07
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine?

The IUPAC name of 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine (CID 58956590) is 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine.

What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine?

The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine is CCN(CC)CCOC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine?

The InChIKey is QXIVAGOJJNVPSN-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-3-31(4-2)14-15-32-17-20-11-12-21-24(18-8-6-5-7-9-18)30-23-13-10-19(26(27,28)29)16-22(23)25(21)33-20/h5-10,13,16,20-21,24-25,30H,3-4,11-12,14-15,17H2,1-2H3/t20-,21+,24+,25+/m1/s1.

What are the key properties of 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine?

2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine has a molecular weight of 462.56 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]-N,N-diethylethanamine is sourced from PubChem (CID 58956590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).