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]-N'-benzylethane-1,2-diamine

C29H32F3N3O — CID 59777881

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]-N'-benzylethane-1,2-diamine

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]-N'-benzylethane-1,2-diamine (PubChem CID 59777881) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 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]-N'-benzylethane-1,2-diamine.

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]-N'-benzylethane-1,2-diamine
• PubChem CID: 59777881
• Molecular Formula: C29H32F3N3O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• 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]-N'-benzylethane-1,2-diamine
• SMILES: NCCN(Cc1ccccc1)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C29H32F3N3O/c30-29(31,32)22-11-14-26-25(17-22)28-24(27(34-26)21-9-5-2-6-10-21)13-12-23(36-28)19-35(16-15-33)18-20-7-3-1-4-8-20/h1-11,14,17,23-24,27-28,34H,12-13,15-16,18-19,33H2/t23-,24+,27+,28+/m1/s1
• InChIKey: LNPXIPBAOOLMFR-JGPKDBRGSA-N
• XLogP: 6.17
• TPSA: 50.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-N'-benzylethane-1,2-diamine?

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]-N'-benzylethane-1,2-diamine (CID 59777881) 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]-N'-benzylethane-1,2-diamine.

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]-N'-benzylethane-1,2-diamine?

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]-N'-benzylethane-1,2-diamine is NCCN(Cc1ccccc1)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

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]-N'-benzylethane-1,2-diamine?

The InChIKey is LNPXIPBAOOLMFR-JGPKDBRGSA-N. The full InChI is InChI=1S/C29H32F3N3O/c30-29(31,32)22-11-14-26-25(17-22)28-24(27(34-26)21-9-5-2-6-10-21)13-12-23(36-28)19-35(16-15-33)18-20-7-3-1-4-8-20/h1-11,14,17,23-24,27-28,34H,12-13,15-16,18-19,33H2/t23-,24+,27+,28+/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]-N'-benzylethane-1,2-diamine?

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]-N'-benzylethane-1,2-diamine has a molecular weight of 495.59 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-N'-benzylethane-1,2-diamine is sourced from PubChem (CID 59777881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).