N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C26H21F3N2O2 — CID 118916542

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3ccc(C(F)(F)F)cc3)c3cnccc23)c1
InChIInChI=1S/C26H21F3N2O2/c1-33-21-4-2-3-18(14-21)22-10-7-19(24-16-30-12-11-23(22)24)15-31-25(32)13-17-5-8-20(9-6-17)26(27,28)29/h2-12,14,16H,13,15H2,1H3,(H,31,32)
InChIKeyWXJVEPHEAYAOCO-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.79
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 118916542) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID118916542
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3ccc(C(F)(F)F)cc3)c3cnccc23)c1
InChIInChI=1S/C26H21F3N2O2/c1-33-21-4-2-3-18(14-21)22-10-7-19(24-16-30-12-11-23(22)24)15-31-25(32)13-17-5-8-20(9-6-17)26(27,28)29/h2-12,14,16H,13,15H2,1H3,(H,31,32)
InChIKeyWXJVEPHEAYAOCO-UHFFFAOYSA-N
XLogP5.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

Ave-0118
CID 9811357
Wwl70
CID 17759121
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide
CID 102128903
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280932
4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
CID 91970657
3-(1-Butyl-4-methoxy-naphthalen-2-yl)-N-(1-methyl-4-pyridin-3-yl-butyl)-acrylamide
CID 10002808

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 118916542) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3ccc(C(F)(F)F)cc3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WXJVEPHEAYAOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-33-21-4-2-3-18(14-21)22-10-7-19(24-16-30-12-11-23(22)24)15-31-25(32)13-17-5-8-20(9-6-17)26(27,28)29/h2-12,14,16H,13,15H2,1H3,(H,31,32).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 450.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118916542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).