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

C29H33F3N2O2 — CID 57319981

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57319981) has the molecular formula C29H33F3N2O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57319981
• Molecular Formula: C29H33F3N2O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc(C(F)(F)F)c1)NC1CCC2CN(CC3CC3)CCC2(c2cccc(O)c2)C1
• InChI: InChI=1S/C29H33F3N2O2/c30-29(31,32)23-5-1-3-20(15-23)9-12-27(36)33-25-11-10-24-19-34(18-21-7-8-21)14-13-28(24,17-25)22-4-2-6-26(35)16-22/h1-6,9,12,15-16,21,24-25,35H,7-8,10-11,13-14,17-19H2,(H,33,36)
• InChIKey: XMFYVNMUJIJYPI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 57319981) is N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-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-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(C(F)(F)F)c1)NC1CCC2CN(CC3CC3)CCC2(c2cccc(O)c2)C1.

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

The InChIKey is XMFYVNMUJIJYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O2/c30-29(31,32)23-5-1-3-20(15-23)9-12-27(36)33-25-11-10-24-19-34(18-21-7-8-21)14-13-28(24,17-25)22-4-2-6-26(35)16-22/h1-6,9,12,15-16,21,24-25,35H,7-8,10-11,13-14,17-19H2,(H,33,36).

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

N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57319981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).