N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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 22884705

IUPACN-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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
SMILESCC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5
InChIInChI=1S/C38H39F3N2O3/c1-24(2)23-43(34(45)17-10-26-8-11-27(12-9-26)38(39,40)41)30-14-13-29-31-22-28-32(44)15-16-33-35(28)37(29,36(30)46-33)19-21-42(31)20-18-25-6-4-3-5-7-25/h3-9,11-12,15-16,24,29-31,36,44H,13-14,18-23H2,1-2H3/t29-,30-,31+,36-,37-/m0/s1
InChIKeyFAUOGYRGFWZNES-RQTCIDQWSA-N
MW628.74 g/mol
LogP6.60
Rot. Bonds6

About N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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,7S,7aR,12bS)-11-hydroxy-3-(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 22884705) has the molecular formula C38H39F3N2O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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 NameN-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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 CID22884705
Molecular FormulaC38H39F3N2O3
Molecular Weight628.74 g/mol
Exact Mass628.29
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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
SMILESCC(C)CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5
InChIInChI=1S/C38H39F3N2O3/c1-24(2)23-43(34(45)17-10-26-8-11-27(12-9-26)38(39,40)41)30-14-13-29-31-22-28-32(44)15-16-33-35(28)37(29,36(30)46-33)19-21-42(31)20-18-25-6-4-3-5-7-25/h3-9,11-12,15-16,24,29-31,36,44H,13-14,18-23H2,1-2H3/t29-,30-,31+,36-,37-/m0/s1
InChIKeyFAUOGYRGFWZNES-RQTCIDQWSA-N
XLogP6.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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,7S,7aR,12bS)-11-hydroxy-3-(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 22884705) is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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,7S,7aR,12bS)-11-hydroxy-3-(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,7S,7aR,12bS)-11-hydroxy-3-(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]3Cc4c(O)ccc5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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 FAUOGYRGFWZNES-RQTCIDQWSA-N. The full InChI is InChI=1S/C38H39F3N2O3/c1-24(2)23-43(34(45)17-10-26-8-11-27(12-9-26)38(39,40)41)30-14-13-29-31-22-28-32(44)15-16-33-35(28)37(29,36(30)46-33)19-21-42(31)20-18-25-6-4-3-5-7-25/h3-9,11-12,15-16,24,29-31,36,44H,13-14,18-23H2,1-2H3/t29-,30-,31+,36-,37-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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,7S,7aR,12bS)-11-hydroxy-3-(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 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(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 22884705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).