(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide

C20H16Cl3F3N2O2 — CID 46647899

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H16Cl3F3N2O2/c1-2-28(11-17(29)27-19-15(22)4-3-5-16(19)23)18(30)9-7-12-6-8-14(21)13(10-12)20(24,25)26/h3-10H,2,11H2,1H3,(H,27,29)/b9-7+
InChIKeyNNCQHJRASOCIBL-VQHVLOKHSA-N
MW479.71 g/mol
LogP6.17
Rot. Bonds6

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 46647899) has the molecular formula C20H16Cl3F3N2O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID46647899
Molecular FormulaC20H16Cl3F3N2O2
Molecular Weight479.71 g/mol
Exact Mass478.02
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H16Cl3F3N2O2/c1-2-28(11-17(29)27-19-15(22)4-3-5-16(19)23)18(30)9-7-12-6-8-14(21)13(10-12)20(24,25)26/h3-10H,2,11H2,1H3,(H,27,29)/b9-7+
InChIKeyNNCQHJRASOCIBL-VQHVLOKHSA-N
XLogP6.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.17
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)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43008618
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55453293
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26356752
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 46647935
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26656158
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 134016798

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide (CID 46647899) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is NNCQHJRASOCIBL-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16Cl3F3N2O2/c1-2-28(11-17(29)27-19-15(22)4-3-5-16(19)23)18(30)9-7-12-6-8-14(21)13(10-12)20(24,25)26/h3-10H,2,11H2,1H3,(H,27,29)/b9-7+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 479.71 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 46647899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).