(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H24F4N2O — CID 58111786

IUPAC(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2NCCC)cc(F)c1C
InChIInChI=1S/C23H24F4N2O/c1-4-10-28-21-13-19(23(25,26)27)8-6-18(21)7-9-22(30)29-14-16-11-17(5-2)15(3)20(24)12-16/h5-9,11-13,28H,2,4,10,14H2,1,3H3,(H,29,30)/b9-7+
InChIKeyJIRZNNIKZLRPDW-VQHVLOKHSA-N
MW420.45 g/mol
LogP5.95
Rot. Bonds8

About (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 58111786) has the molecular formula C23H24F4N2O and a molecular weight of 420.45 g/mol. Its IUPAC name is (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID58111786
Molecular FormulaC23H24F4N2O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2NCCC)cc(F)c1C
InChIInChI=1S/C23H24F4N2O/c1-4-10-28-21-13-19(23(25,26)27)8-6-18(21)7-9-22(30)29-14-16-11-17(5-2)15(3)20(24)12-16/h5-9,11-13,28H,2,4,10,14H2,1,3H3,(H,29,30)/b9-7+
InChIKeyJIRZNNIKZLRPDW-VQHVLOKHSA-N
XLogP5.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 58111786) is (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide is C=Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2NCCC)cc(F)c1C.
What is the InChIKey of (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JIRZNNIKZLRPDW-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24F4N2O/c1-4-10-28-21-13-19(23(25,26)27)8-6-18(21)7-9-22(30)29-14-16-11-17(5-2)15(3)20(24)12-16/h5-9,11-13,28H,2,4,10,14H2,1,3H3,(H,29,30)/b9-7+.
What are the key properties of (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 420.45 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 58111786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).