ISDA: 9QBV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I5F

IUPAC Name: 1-[(2~{R})-2-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)N1CCNCC1

InChI: InChI=1S/C12H16N2O/c15-12(14-8-6-13-7-9-14)10-11-4-2-1-3-5-11/h1-5,13H,6-10H2

InChI Key: ZIZWHGCVLFSQBP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 F3 N2 O2

Molecular weight: 342.356

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(2~{R})-2-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21F3N2O2/c1-3-15(23)22-9-8-21(11-12(22)2)16(24)10-13-4-6-14(7-5-13)17(18,19)20/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKey	InChI	1.06	BIKYEXUTFXMVAZ-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(C[C@H]1C)C(=O)Cc2ccc(cc2)C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(C[CH]1C)C(=O)Cc2ccc(cc2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(C[C@H]1C)C(=O)Cc2ccc(cc2)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1C)C(=O)Cc2ccc(cc2)C(F)(F)F