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

C21H18F6N2O2 — CID 26356752

IUPAC(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F6N2O2/c1-2-29(13-18(30)28-17-6-4-3-5-16(17)21(25,26)27)19(31)12-9-14-7-10-15(11-8-14)20(22,23)24/h3-12H,2,13H2,1H3,(H,28,30)/b12-9+
InChIKeyAUJMFAJECPQWCM-FMIVXFBMSA-N
MW444.38 g/mol
LogP5.22
Rot. Bonds6

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

(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 26356752) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID26356752
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F6N2O2/c1-2-29(13-18(30)28-17-6-4-3-5-16(17)21(25,26)27)19(31)12-9-14-7-10-15(11-8-14)20(22,23)24/h3-12H,2,13H2,1H3,(H,28,30)/b12-9+
InChIKeyAUJMFAJECPQWCM-FMIVXFBMSA-N
XLogP5.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.22
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-(difluoromethoxy)phenyl]-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 26356583
(E)-N-ethyl-3-(5-methylfuran-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 26356579
3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 55876212
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)benzamide
CID 26356947
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 46647899
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24506960
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
N,4-diethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 9095226
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiophene-3-carboxamide
CID 18114443
N-ethyl-4-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pentanamide
CID 134059299
methyl 4-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]carbamoyl]benzoate
CID 26356542

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 26356752) is (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AUJMFAJECPQWCM-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-2-29(13-18(30)28-17-6-4-3-5-16(17)21(25,26)27)19(31)12-9-14-7-10-15(11-8-14)20(22,23)24/h3-12H,2,13H2,1H3,(H,28,30)/b12-9+.
What are the key properties of (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 444.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 26356752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).