N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C29H31F3N2O2 — CID 18661904

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

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 18661904) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• PubChem CID: 18661904
• Molecular Formula: C29H31F3N2O2
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.23
• IUPAC Name: N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C29H31F3N2O2/c1-3-16-34-17-15-28(23-5-4-6-26(18-23)36-2)19-25(13-12-24(28)20-34)33-27(35)14-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24-25H,1,12-13,15-17,19-20H2,2H3,(H,33,35)/t24-,25+,28+/m1/s1
• InChIKey: RUMKGQKRKZOMHO-QQNWGBJXSA-N
• XLogP: 5.18
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 18661904) is N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

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

The canonical SMILES for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@@H]2C1.

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

The InChIKey is RUMKGQKRKZOMHO-QQNWGBJXSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-3-16-34-17-15-28(23-5-4-6-26(18-23)36-2)19-25(13-12-24(28)20-34)33-27(35)14-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24-25H,1,12-13,15-17,19-20H2,2H3,(H,33,35)/t24-,25+,28+/m1/s1.

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

N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 496.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 18661904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).