(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C25H19F3N2O — CID 147687503

IUPAC(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESN#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H19F3N2O/c26-25(27,28)23-9-5-4-8-22(23)18-30(17-21-6-2-1-3-7-21)24(31)15-14-19-10-12-20(16-29)13-11-19/h1-15H,17-18H2/b15-14+
InChIKeyGQHXNINWKHKBDR-CCEZHUSRSA-N
MW420.43 g/mol
LogP5.82
Rot. Bonds6

About (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 147687503) has the molecular formula C25H19F3N2O and a molecular weight of 420.43 g/mol. Its IUPAC name is (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID147687503
Molecular FormulaC25H19F3N2O
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESN#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H19F3N2O/c26-25(27,28)23-9-5-4-8-22(23)18-30(17-21-6-2-1-3-7-21)24(31)15-14-19-10-12-20(16-29)13-11-19/h1-15H,17-18H2/b15-14+
InChIKeyGQHXNINWKHKBDR-CCEZHUSRSA-N
XLogP5.82
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile
CID 127054018
(E)-N,N-dibenzyl-3-(4-cyanophenyl)prop-2-enamide
CID 147682121
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide
CID 44525796
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 44473640
(E)-3-(2,6-difluorophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 44474120
2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 46880810
1-Benzyl-4-(2-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 57400849
1-[(3-cyanophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridine-5-carboxamide
CID 171037917
N-[Cyano(2-naphthyl)methyl]-N-allyltrifluoroacetamide
CID 9797056
1-(4-Fluorobenzyl)-5-(4-methylphenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 4318404
N-benzyl-N-[(R)-cyano(cyclohexyl)methyl]-2,2,2-trifluoroacetamide
CID 11484148

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 147687503) is (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is GQHXNINWKHKBDR-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H19F3N2O/c26-25(27,28)23-9-5-4-8-22(23)18-30(17-21-6-2-1-3-7-21)24(31)15-14-19-10-12-20(16-29)13-11-19/h1-15H,17-18H2/b15-14+.
What are the key properties of (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 420.43 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(4-cyanophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 147687503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).