3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol

C24H29F3N2O2 — CID 59777749

About 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol

3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol (PubChem CID 59777749) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol
• PubChem CID: 59777749
• Molecular Formula: C24H29F3N2O2
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.22
• IUPAC Name: 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol
• SMILES: CN(CCCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C24H29F3N2O2/c1-29(12-5-13-30)15-18-9-10-19-22(16-6-3-2-4-7-16)28-21-11-8-17(24(25,26)27)14-20(21)23(19)31-18/h2-4,6-8,11,14,18-19,22-23,28,30H,5,9-10,12-13,15H2,1H3/t18-,19+,22+,23+/m1/s1
• InChIKey: JUGZBWNNXMBHIO-FUKQBSRTSA-N
• XLogP: 5.02
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol?

The IUPAC name of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol (CID 59777749) is 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol.

What is the SMILES notation for 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol?

The canonical SMILES for 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol is CN(CCCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol?

The InChIKey is JUGZBWNNXMBHIO-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-29(12-5-13-30)15-18-9-10-19-22(16-6-3-2-4-7-16)28-21-11-8-17(24(25,26)27)14-20(21)23(19)31-18/h2-4,6-8,11,14,18-19,22-23,28,30H,5,9-10,12-13,15H2,1H3/t18-,19+,22+,23+/m1/s1.

What are the key properties of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol?

3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol has a molecular weight of 434.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol is sourced from PubChem (CID 59777749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).