ISDA: 9T8D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUJ

IUPAC Name: 3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCN(CCC3CCCCC3)CC2)cc1

InChI: InChI=1S/C18H28N2/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2

InChI Key: KNQLNIUYXLZCGS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H32 F3 N5 O

Molecular weight: 451.528

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H32F3N5O/c1-29(2)22(32)28-20-5-3-17(4-6-20)7-8-30-9-11-31(12-10-30)21-14-18(16-27)13-19(15-21)23(24,25)26/h13-15,17,20H,3-12H2,1-2H3,(H,28,32)/t17-,20-
InChIKey	InChI	1.06	PPQCJBGNDPIZOE-IRJFHVNHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)N[C@@H]1CC[C@H](CC1)CCN2CCN(CC2)c3cc(cc(c3)C(F)(F)F)C#N
SMILES	CACTVS	3.385	CN(C)C(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cc(cc(c3)C(F)(F)F)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cc(cc(c3)C(F)(F)F)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cc(cc(c3)C(F)(F)F)C#N