(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H17Cl2F3N2O2 — CID 34169666

IUPAC(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17Cl2F3N2O2/c1-2-27(12-17(28)26-19-15(21)7-4-8-16(19)22)18(29)10-9-13-5-3-6-14(11-13)20(23,24)25/h3-11H,2,12H2,1H3,(H,26,28)/b10-9+
InChIKeyVJYHCKHANBBMKM-MDZDMXLPSA-N
MW445.27 g/mol
LogP5.51
Rot. Bonds6

About (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 34169666) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID34169666
Molecular FormulaC20H17Cl2F3N2O2
Molecular Weight445.27 g/mol
Exact Mass444.06
IUPAC Name(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17Cl2F3N2O2/c1-2-27(12-17(28)26-19-15(21)7-4-8-16(19)22)18(29)10-9-13-5-3-6-14(11-13)20(23,24)25/h3-11H,2,12H2,1H3,(H,26,28)/b10-9+
InChIKeyVJYHCKHANBBMKM-MDZDMXLPSA-N
XLogP5.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.27
LogP ≤ 55.51
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-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 46647899
(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55453293
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 46647935
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26656158
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74268753
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26356752
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18272443
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 34169666) is (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VJYHCKHANBBMKM-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O2/c1-2-27(12-17(28)26-19-15(21)7-4-8-16(19)22)18(29)10-9-13-5-3-6-14(11-13)20(23,24)25/h3-11H,2,12H2,1H3,(H,26,28)/b10-9+.
What are the key properties of (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 445.27 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 34169666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).