N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

C30H33F3N2O4 — CID 70220429

About N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 70220429) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 70220429
• Molecular Formula: C30H33F3N2O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)CCc2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C30H33F3N2O4/c1-3-14-35-15-13-28-25-19-8-9-22(36)26(25)39-27(28)21(11-12-29(28,38)23(35)17-19)34(2)24(37)10-7-18-5-4-6-20(16-18)30(31,32)33/h3-6,8-9,16,21,23,27,36,38H,1,7,10-15,17H2,2H3/t21?,23-,27?,28+,29-/m1/s1
• InChIKey: RSHSYOVKVPDTBT-VPHHNSJXSA-N
• XLogP: 4.21
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide (CID 70220429) is N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide is C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)CCc2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is RSHSYOVKVPDTBT-VPHHNSJXSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-3-14-35-15-13-28-25-19-8-9-22(36)26(25)39-27(28)21(11-12-29(28,38)23(35)17-19)34(2)24(37)10-7-18-5-4-6-20(16-18)30(31,32)33/h3-6,8-9,16,21,23,27,36,38H,1,7,10-15,17H2,2H3/t21?,23-,27?,28+,29-/m1/s1.

What are the key properties of N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?

N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 542.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 70220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).