ISDA: 9W6Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVR

IUPAC Name: 5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,3-dienamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 F3 N O

Molecular weight: 283.289

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,3-dienamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F3NO/c1-10(2)3-6-12(14(19)20)9-11-4-7-13(8-5-11)15(16,17)18/h3-5,7-8,10H,9H2,1-2H3,(H2,19,20)
InChIKey	InChI	1.06	UNQOTINGPYEXSA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[CH]=[C@]=[C](Cc1ccc(cc1)C(F)(F)F)C(N)=O
SMILES	CACTVS	3.385	CC(C)[CH]=[C]=[C](Cc1ccc(cc1)C(F)(F)F)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C=C=C(Cc1ccc(cc1)C(F)(F)F)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C=C=C(Cc1ccc(cc1)C(F)(F)F)C(=O)N