(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C20H15F3N2O — CID 10021149

IUPAC(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C/C(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O/c1-13(14-5-7-16(8-6-14)20(21,22)23)11-19(26)25-18-4-2-3-15-12-24-10-9-17(15)18/h2-12H,1H3,(H,25,26)/b13-11-
InChIKeyITZXRVAWBHTOOD-QBFSEMIESA-N
MW356.35 g/mol
LogP5.30
Rot. Bonds3

About (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide

(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 10021149) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID10021149
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C/C(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O/c1-13(14-5-7-16(8-6-14)20(21,22)23)11-19(26)25-18-4-2-3-15-12-24-10-9-17(15)18/h2-12H,1H3,(H,25,26)/b13-11-
InChIKeyITZXRVAWBHTOOD-QBFSEMIESA-N
XLogP5.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76533584
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
(2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598371
(2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598148
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143944897
2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 44631913
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999

Frequently Asked Questions

What is the IUPAC name of (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 10021149) is (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide is C/C(=C/C(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is ITZXRVAWBHTOOD-QBFSEMIESA-N. The full InChI is InChI=1S/C20H15F3N2O/c1-13(14-5-7-16(8-6-14)20(21,22)23)11-19(26)25-18-4-2-3-15-12-24-10-9-17(15)18/h2-12H,1H3,(H,25,26)/b13-11-.
What are the key properties of (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 356.35 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 10021149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).