1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine

C40H39F6N3O2 — CID 59777735

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

1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine (PubChem CID 59777735) has the molecular formula C40H39F6N3O2 and a molecular weight of 707.76 g/mol. Its IUPAC name is 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine
• PubChem CID: 59777735
• Molecular Formula: C40H39F6N3O2
• Molecular Weight: 707.76 g/mol
• Exact Mass: 707.29
• IUPAC Name: 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine
• SMILES: FC(F)(F)c1ccc2c(c1)[C@H]1O[C@H](CNC[C@@H]3CC[C@H]4[C@@H](c5ccccc5)Nc5ccc(C(F)(F)F)cc5[C@H]4O3)CC[C@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C40H39F6N3O2/c41-39(42,43)25-11-17-33-31(19-25)37-29(35(48-33)23-7-3-1-4-8-23)15-13-27(50-37)21-47-22-28-14-16-30-36(24-9-5-2-6-10-24)49-34-18-12-26(40(44,45)46)20-32(34)38(30)51-28/h1-12,17-20,27-30,35-38,47-49H,13-16,21-22H2/t27-,28-,29-,30-,35+,36+,37-,38-/m0/s1
• InChIKey: WPCDVMNMDMXKNR-JPBJCAPASA-N
• XLogP: 10.02
• TPSA: 54.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.76
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine (CID 59777735) is 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine.

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

The canonical SMILES for 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@H](CNC[C@@H]3CC[C@H]4[C@@H](c5ccccc5)Nc5ccc(C(F)(F)F)cc5[C@H]4O3)CC[C@H]1[C@@H](c1ccccc1)N2.

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

The InChIKey is WPCDVMNMDMXKNR-JPBJCAPASA-N. The full InChI is InChI=1S/C40H39F6N3O2/c41-39(42,43)25-11-17-33-31(19-25)37-29(35(48-33)23-7-3-1-4-8-23)15-13-27(50-37)21-47-22-28-14-16-30-36(24-9-5-2-6-10-24)49-34-18-12-26(40(44,45)46)20-32(34)38(30)51-28/h1-12,17-20,27-30,35-38,47-49H,13-16,21-22H2/t27-,28-,29-,30-,35+,36+,37-,38-/m0/s1.

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

1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine has a molecular weight of 707.76 g/mol, XLogP of 10.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanamine is sourced from PubChem (CID 59777735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).