N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C28H21F3N2O2 — CID 76533584

IUPACN-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCOc1ccc(C(=CC=CC(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F3N2O2/c1-35-23-14-10-20(11-15-23)24(19-8-12-22(13-9-19)28(29,30)31)5-3-7-27(34)33-26-6-2-4-21-18-32-17-16-25(21)26/h2-18H,1H3,(H,33,34)
InChIKeyILYJNWDMHHQXJZ-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.89
Rot. Bonds6

About N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 76533584) has the molecular formula C28H21F3N2O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID76533584
Molecular FormulaC28H21F3N2O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC NameN-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCOc1ccc(C(=CC=CC(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F3N2O2/c1-35-23-14-10-20(11-15-23)24(19-8-12-22(13-9-19)28(29,30)31)5-3-7-27(34)33-26-6-2-4-21-18-32-17-16-25(21)26/h2-18H,1H3,(H,33,34)
InChIKeyILYJNWDMHHQXJZ-UHFFFAOYSA-N
XLogP6.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide 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

(2E,4E)-N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57386569
(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633267
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
(2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598148
(2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598371
N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide
CID 90900061
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide
CID 91311613
(2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 25059898
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 10021149
N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 91310683

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 76533584) is N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is COc1ccc(C(=CC=CC(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is ILYJNWDMHHQXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O2/c1-35-23-14-10-20(11-15-23)24(19-8-12-22(13-9-19)28(29,30)31)5-3-7-27(34)33-26-6-2-4-21-18-32-17-16-25(21)26/h2-18H,1H3,(H,33,34).
What are the key properties of N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 474.48 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 76533584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).