3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C21H20ClF3N2O2 — CID 55333062

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20ClF3N2O2/c1-3-14-6-4-5-7-18(14)26-19(28)13-27(2)20(29)11-8-15-12-16(21(23,24)25)9-10-17(15)22/h4-12H,3,13H2,1-2H3,(H,26,28)
InChIKeyOCDNFAVBLWWUPN-UHFFFAOYSA-N
MW424.85 g/mol
LogP5.03
Rot. Bonds6

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 55333062) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID55333062
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20ClF3N2O2/c1-3-14-6-4-5-7-18(14)26-19(28)13-27(2)20(29)11-8-15-12-16(21(23,24)25)9-10-17(15)22/h4-12H,3,13H2,1-2H3,(H,26,28)
InChIKeyOCDNFAVBLWWUPN-UHFFFAOYSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 55.03
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

(E)-3-(2,5-dichlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55456685
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26656158
3-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 78756435
(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 17429331
2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9303896
methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479889
2-(N-acetyl-2-ethylanilino)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 113169161
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-ethoxyphenyl)-N-methylprop-2-enamide
CID 9409771
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9409894
2-[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 34753991

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 55333062) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is CCc1ccccc1NC(=O)CN(C)C(=O)C=Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is OCDNFAVBLWWUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-3-14-6-4-5-7-18(14)26-19(28)13-27(2)20(29)11-8-15-12-16(21(23,24)25)9-10-17(15)22/h4-12H,3,13H2,1-2H3,(H,26,28).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 424.85 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 55333062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).