N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C29H31F3N2O3 — CID 18662101

IUPACN-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1
InChIInChI=1S/C29H31F3N2O3/c1-3-16-34-17-15-27(23-5-4-6-25(18-23)37-2)19-24(13-14-28(27,36)20-34)33-26(35)12-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24,36H,1,13-17,19-20H2,2H3,(H,33,35)/t24-,27+,28+/m1/s1
InChIKeyPAAXWXSBISTQLN-KGPYPHOUSA-N
MW512.57 g/mol
LogP4.30
Rot. Bonds5

About N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 18662101) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID18662101
Molecular FormulaC29H31F3N2O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC NameN-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1
InChIInChI=1S/C29H31F3N2O3/c1-3-16-34-17-15-27(23-5-4-6-25(18-23)37-2)19-24(13-14-28(27,36)20-34)33-26(35)12-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24,36H,1,13-17,19-20H2,2H3,(H,33,35)/t24-,27+,28+/m1/s1
InChIKeyPAAXWXSBISTQLN-KGPYPHOUSA-N
XLogP4.30
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-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-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 18662101) is N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1.
What is the InChIKey of N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is PAAXWXSBISTQLN-KGPYPHOUSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-3-16-34-17-15-27(23-5-4-6-25(18-23)37-2)19-24(13-14-28(27,36)20-34)33-26(35)12-9-21-7-10-22(11-8-21)29(30,31)32/h3-8,10-11,18,24,36H,1,13-17,19-20H2,2H3,(H,33,35)/t24-,27+,28+/m1/s1.
What are the key properties of N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 512.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 18662101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).