Structural Complex
Chemical ID: A1CZ5
IUPAC Name: 4-{[3-(trifluoromethyl)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CN(Cc2ccccc2)CCN1Cc1ccccc1
InChI: InChI=1S/C18H20N2O/c21-18-15-19(13-16-7-3-1-4-8-16)11-12-20(18)14-17-9-5-2-6-10-17/h1-10H,11-15H2
InChI Key: OHOYHVWEDJIMIG-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H18 F6 N2 O
Molecular weight: 416.360
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-{[3-(trifluoromethyl)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-one
OpenEye OEToolkits 3.1.0.0 4-[[3-(trifluoromethyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)c1ccc(cc1)CN1CCN(Cc2cc(ccc2)C(F)(F)F)CC1=O
InChI InChI 1.06 InChI=1S/C20H18F6N2O/c21-19(22,23)16-6-4-14(5-7-16)12-28-9-8-27(13-18(28)29)11-15-2-1-3-17(10-15)20(24,25)26/h1-7,10H,8-9,11-13H2
InChIKey InChI 1.06 FMSMCCDRQVHJID-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1ccc(CN2CCN(CC2=O)Cc3cccc(c3)C(F)(F)F)cc1
SMILES CACTVS 3.385 FC(F)(F)c1ccc(CN2CCN(CC2=O)Cc3cccc(c3)C(F)(F)F)cc1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)C(F)(F)F)CN2CCN(C(=O)C2)Cc3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(cc(c1)C(F)(F)F)CN2CCN(C(=O)C2)Cc3ccc(cc3)C(F)(F)F
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