N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C38H39F3N2O3 — CID 57069405

About N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 57069405) has the molecular formula C38H39F3N2O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• PubChem CID: 57069405
• Molecular Formula: C38H39F3N2O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.29
• IUPAC Name: N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• SMILES: CC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC(O)c2ccccc2)[C@H]1O5
• InChI: InChI=1S/C38H39F3N2O3/c1-24(2)22-43(34(45)18-13-25-11-14-28(15-12-25)38(39,40)41)30-17-16-29-31-21-27-9-6-10-33-35(27)37(29,36(30)46-33)19-20-42(31)23-32(44)26-7-4-3-5-8-26/h3-12,14-15,24,29-32,36,44H,16-17,19-23H2,1-2H3/t29-,30+,31+,32?,36-,37-/m0/s1
• InChIKey: QNWGKTQWVYIHNO-PFQLRXQFSA-N
• XLogP: 6.38
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 57069405) is N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is CC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC(O)c2ccccc2)[C@H]1O5.

What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The InChIKey is QNWGKTQWVYIHNO-PFQLRXQFSA-N. The full InChI is InChI=1S/C38H39F3N2O3/c1-24(2)22-43(34(45)18-13-25-11-14-28(15-12-25)38(39,40)41)30-17-16-29-31-21-27-9-6-10-33-35(27)37(29,36(30)46-33)19-20-42(31)23-32(44)26-7-4-3-5-8-26/h3-12,14-15,24,29-32,36,44H,16-17,19-23H2,1-2H3/t29-,30+,31+,32?,36-,37-/m0/s1.

What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 628.74 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 57069405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).