3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide

C21H20ClF3N2O3 — CID 55876212

IUPAC3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C=Cc1cc(Cl)ccc1OC
InChIInChI=1S/C21H20ClF3N2O3/c1-3-27(20(29)11-8-14-12-15(22)9-10-18(14)30-2)13-19(28)26-17-7-5-4-6-16(17)21(23,24)25/h4-12H,3,13H2,1-2H3,(H,26,28)
InChIKeyQVEBNESBRGNKFS-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.87
Rot. Bonds7

About 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide

3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide (PubChem CID 55876212) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
PubChem CID55876212
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC Name3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C=Cc1cc(Cl)ccc1OC
InChIInChI=1S/C21H20ClF3N2O3/c1-3-27(20(29)11-8-14-12-15(22)9-10-18(14)30-2)13-19(28)26-17-7-5-4-6-16(17)21(23,24)25/h4-12H,3,13H2,1-2H3,(H,26,28)
InChIKeyQVEBNESBRGNKFS-UHFFFAOYSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26356752
N-ethyl-2,4,5-trimethoxy-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 26357174
(E)-N-ethyl-3-(5-methylfuran-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 26356579
(E)-3-[4-(difluoromethoxy)phenyl]-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 26356583
2-(2,4-dichlorophenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
CID 26357087
4-(difluoromethoxy)-N-ethyl-3-methoxy-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 26356507
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18198226
2-[ethyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7958698
3-(5-chloro-2-methoxyanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109039146
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
N-ethyl-2,5-difluoro-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 43018397
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)benzamide
CID 26356947

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide (CID 55876212) is 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C=Cc1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The InChIKey is QVEBNESBRGNKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3/c1-3-27(20(29)11-8-14-12-15(22)9-10-18(14)30-2)13-19(28)26-17-7-5-4-6-16(17)21(23,24)25/h4-12H,3,13H2,1-2H3,(H,26,28).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide has a molecular weight of 440.85 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide is sourced from PubChem (CID 55876212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).