(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide

C21H22F4N2O — CID 58111777

IUPAC(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide
SMILESCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(C)c(C)c(F)c1
InChIInChI=1S/C21H22F4N2O/c1-4-26-19-11-17(21(23,24)25)7-5-16(19)6-8-20(28)27-12-15-9-13(2)14(3)18(22)10-15/h5-11,26H,4,12H2,1-3H3,(H,27,28)/b8-6+
InChIKeyIBTQDVSOROTRNU-SOFGYWHQSA-N
MW394.41 g/mol
LogP5.22
Rot. Bonds6

About (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide

(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide (PubChem CID 58111777) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide
PubChem CID58111777
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide
SMILESCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(C)c(C)c(F)c1
InChIInChI=1S/C21H22F4N2O/c1-4-26-19-11-17(21(23,24)25)7-5-16(19)6-8-20(28)27-12-15-9-13(2)14(3)18(22)10-15/h5-11,26H,4,12H2,1-3H3,(H,27,28)/b8-6+
InChIKeyIBTQDVSOROTRNU-SOFGYWHQSA-N
XLogP5.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide with MolForge

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Related Compounds

6-[(2,2,2-Trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 9818136
6-((2,2,3,3,3-Pentafluoropropyl)amino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 9841791
4-(Trifluoromethyl)-6-(propylamino)quinoline-2(1H)-one
CID 9903530
6-[(2,2-Dimethylpropyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 9926254
6-(Dipropylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 16090310
6-(Dibutylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 16090311
6-[Bis(2,2,2-trifluoroethyl)amino]-4-(propan-2-yl)-1,2-dihydroquinolin-2-one
CID 22279178
4-(Trifluoromethyl)-6-(ethylamino)quinoline-2(1H)-one
CID 23648047
7-(2-Fluorophenyl)-4-Methylquinolin-2(1h)-One
CID 71576800
(R)-N-(2-(1-Aminopropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetamide
CID 25014313
6-[Benzyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 9952803
6-[Butyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 23648050

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide (CID 58111777) is (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide is CCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(C)c(C)c(F)c1.
What is the InChIKey of (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide?
The InChIKey is IBTQDVSOROTRNU-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-4-26-19-11-17(21(23,24)25)7-5-16(19)6-8-20(28)27-12-15-9-13(2)14(3)18(22)10-15/h5-11,26H,4,12H2,1-3H3,(H,27,28)/b8-6+.
What are the key properties of (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide?
(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide has a molecular weight of 394.41 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 58111777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).