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

C28H29F3N2O — CID 59777999

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

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine (PubChem CID 59777999) has the molecular formula C28H29F3N2O and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine.

Molecular Properties

• Compound Name: N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine
• PubChem CID: 59777999
• Molecular Formula: C28H29F3N2O
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine
• SMILES: FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCCc3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C28H29F3N2O/c29-28(30,31)21-11-14-25-24(17-21)27-23(26(33-25)20-9-5-2-6-10-20)13-12-22(34-27)18-32-16-15-19-7-3-1-4-8-19/h1-11,14,17,22-23,26-27,32-33H,12-13,15-16,18H2/t22-,23+,26+,27+/m1/s1
• InChIKey: KSXQHSVUAVRFGC-DTBHQADXSA-N
• XLogP: 6.54
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine (CID 59777999) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine.

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

The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCCc3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2.

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

The InChIKey is KSXQHSVUAVRFGC-DTBHQADXSA-N. The full InChI is InChI=1S/C28H29F3N2O/c29-28(30,31)21-11-14-25-24(17-21)27-23(26(33-25)20-9-5-2-6-10-20)13-12-22(34-27)18-32-16-15-19-7-3-1-4-8-19/h1-11,14,17,22-23,26-27,32-33H,12-13,15-16,18H2/t22-,23+,26+,27+/m1/s1.

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

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine has a molecular weight of 466.55 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 59777999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).