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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine

C27H27F3N2O — CID 162583122

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine (PubChem CID 162583122) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine.

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine
• PubChem CID: 162583122
• Molecular Formula: C27H27F3N2O
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.21
• 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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine
• SMILES: C=CC(CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C1=C=C1
• InChI: InChI=1S/C27H27F3N2O/c1-2-17(18-8-9-18)15-31-16-21-11-12-22-25(19-6-4-3-5-7-19)32-24-13-10-20(27(28,29)30)14-23(24)26(22)33-21/h2-8,10,13-14,17,21-22,25-26,31-32H,1,11-12,15-16H2/t17?,21-,22+,25+,26+/m1/s1
• InChIKey: ACTPYDNZFVUVEH-MVRBYJIXSA-N
• XLogP: 6.20
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine?

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine (CID 162583122) 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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine.

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine?

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine is C=CC(CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C1=C=C1.

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine?

The InChIKey is ACTPYDNZFVUVEH-MVRBYJIXSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-2-17(18-8-9-18)15-31-16-21-11-12-22-25(19-6-4-3-5-7-19)32-24-13-10-20(27(28,29)30)14-23(24)26(22)33-21/h2-8,10,13-14,17,21-22,25-26,31-32H,1,11-12,15-16H2/t17?,21-,22+,25+,26+/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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine?

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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine has a molecular weight of 452.52 g/mol, XLogP of 6.20, 7 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-cyclopropa-1,2-dien-1-ylbut-3-en-1-amine is sourced from PubChem (CID 162583122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).