[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C31H33F3N2O4 — CID 18662320

About [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 18662320) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 18662320
• Molecular Formula: C31H33F3N2O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: CC(=O)O[C@]12CC[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C31H33F3N2O4/c1-21(37)40-30-14-13-26(35-28(39)12-9-22-7-10-24(11-8-22)31(32,33)34)18-29(30,25-3-2-4-27(38)17-25)15-16-36(20-30)19-23-5-6-23/h2-4,7-8,10-11,17,23,26,38H,5-6,13-16,18-20H2,1H3,(H,35,39)/t26-,29-,30-/m0/s1
• InChIKey: VITFPFICFHVHSW-NSGJQZOKSA-N
• XLogP: 4.79
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The IUPAC name of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 18662320) is [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

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

The canonical SMILES for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)O[C@]12CC[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.

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

The InChIKey is VITFPFICFHVHSW-NSGJQZOKSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c1-21(37)40-30-14-13-26(35-28(39)12-9-22-7-10-24(11-8-22)31(32,33)34)18-29(30,25-3-2-4-27(38)17-25)15-16-36(20-30)19-23-5-6-23/h2-4,7-8,10-11,17,23,26,38H,5-6,13-16,18-20H2,1H3,(H,35,39)/t26-,29-,30-/m0/s1.

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

[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 554.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 18662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).