N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C29H33F3N2O3 — CID 57167381

About N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57167381) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57167381
• Molecular Formula: C29H33F3N2O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(O)C2C1
• InChI: InChI=1S/C29H33F3N2O3/c1-3-13-34-14-12-28(21-7-5-9-24(16-21)37-2)18-23(17-26(35)25(28)19-34)33-27(36)11-10-20-6-4-8-22(15-20)29(30,31)32/h3-11,15-16,23,25-26,35H,1,12-14,17-19H2,2H3,(H,33,36)
• InChIKey: PSIQPUHTCZZSMJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 57167381) is N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(O)C2C1.

What is the InChIKey of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is PSIQPUHTCZZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-3-13-34-14-12-28(21-7-5-9-24(16-21)37-2)18-23(17-26(35)25(28)19-34)33-27(36)11-10-20-6-4-8-22(15-20)29(30,31)32/h3-11,15-16,23,25-26,35H,1,12-14,17-19H2,2H3,(H,33,36).

What are the key properties of N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 514.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57167381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).