N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C29H31F3N2O3 — CID 18662093

About N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 18662093) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• PubChem CID: 18662093
• Molecular Formula: C29H31F3N2O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1
• InChI: InChI=1S/C29H31F3N2O3/c1-3-16-34-17-15-27(23-5-4-6-25(35)18-23)19-24(13-14-28(27,37)20-34)33(2)26(36)12-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24,35,37H,1,13-17,19-20H2,2H3/t24-,27-,28-/m0/s1
• InChIKey: HSHWUORODUXZBC-WIRXVTQYSA-N
• XLogP: 4.33
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 18662093) is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

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

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

What is the InChIKey of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The InChIKey is HSHWUORODUXZBC-WIRXVTQYSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-3-16-34-17-15-27(23-5-4-6-25(35)18-23)19-24(13-14-28(27,37)20-34)33(2)26(36)12-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24,35,37H,1,13-17,19-20H2,2H3/t24-,27-,28-/m0/s1.

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

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 512.57 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 18662093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).