1-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-methylpropane-1,2-diamine

C24H30F3N3O — CID 59777923

About 1-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-methylpropane-1,2-diamine

1-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-methylpropane-1,2-diamine (PubChem CID 59777923) has the molecular formula C24H30F3N3O and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-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-methylpropane-1,2-diamine.

Molecular Properties

• Compound Name: 1-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-methylpropane-1,2-diamine
• PubChem CID: 59777923
• Molecular Formula: C24H30F3N3O
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.23
• IUPAC Name: 1-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-methylpropane-1,2-diamine
• SMILES: CC(C)(N)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C24H30F3N3O/c1-23(2,28)14-29-13-17-9-10-18-21(15-6-4-3-5-7-15)30-20-11-8-16(24(25,26)27)12-19(20)22(18)31-17/h3-8,11-12,17-18,21-22,29-30H,9-10,13-14,28H2,1-2H3/t17-,18+,21+,22+/m1/s1
• InChIKey: SGVNNJXNROLDPV-KSCDAYEDSA-N
• XLogP: 5.04
• TPSA: 59.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-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-methylpropane-1,2-diamine?

The IUPAC name of 1-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-methylpropane-1,2-diamine (CID 59777923) is 1-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-methylpropane-1,2-diamine.

What is the SMILES notation for 1-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-methylpropane-1,2-diamine?

The canonical SMILES for 1-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-methylpropane-1,2-diamine is CC(C)(N)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of 1-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-methylpropane-1,2-diamine?

The InChIKey is SGVNNJXNROLDPV-KSCDAYEDSA-N. The full InChI is InChI=1S/C24H30F3N3O/c1-23(2,28)14-29-13-17-9-10-18-21(15-6-4-3-5-7-15)30-20-11-8-16(24(25,26)27)12-19(20)22(18)31-17/h3-8,11-12,17-18,21-22,29-30H,9-10,13-14,28H2,1-2H3/t17-,18+,21+,22+/m1/s1.

What are the key properties of 1-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-methylpropane-1,2-diamine?

1-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-methylpropane-1,2-diamine has a molecular weight of 433.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-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-methylpropane-1,2-diamine is sourced from PubChem (CID 59777923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).