(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide

C20H18BrF3N2O2 — CID 17429331

IUPAC(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C20H18BrF3N2O2/c1-13-7-8-14(16(21)11-13)9-10-19(28)26(2)12-18(27)25-17-6-4-3-5-15(17)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,27)/b10-9+
InChIKeyCPYYPVGLMQKDIX-MDZDMXLPSA-N
MW455.27 g/mol
LogP4.89
Rot. Bonds5

About (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide

(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide (PubChem CID 17429331) has the molecular formula C20H18BrF3N2O2 and a molecular weight of 455.27 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
PubChem CID17429331
Molecular FormulaC20H18BrF3N2O2
Molecular Weight455.27 g/mol
Exact Mass454.05
IUPAC Name(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C20H18BrF3N2O2/c1-13-7-8-14(16(21)11-13)9-10-19(28)26(2)12-18(27)25-17-6-4-3-5-15(17)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,27)/b10-9+
InChIKeyCPYYPVGLMQKDIX-MDZDMXLPSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide 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

2-hydroxy-N,4-dimethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 31201311
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9286477
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479889
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55333062
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
N,2,4,5-tetramethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]furan-3-carboxamide
CID 18097973
2-(2-bromo-4-methylphenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46633931
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1294281
2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25163639
2-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 18112781

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide (CID 17429331) is (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1.
What is the InChIKey of (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The InChIKey is CPYYPVGLMQKDIX-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18BrF3N2O2/c1-13-7-8-14(16(21)11-13)9-10-19(28)26(2)12-18(27)25-17-6-4-3-5-15(17)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,27)/b10-9+.
What are the key properties of (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide has a molecular weight of 455.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide is sourced from PubChem (CID 17429331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).