ISDA: 9QDW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I5M

IUPAC Name: 4-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OC2CCNCC2)cc1

InChI: InChI=1S/C11H15NO/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-5,11-12H,6-9H2

InChI Key: KBYPITRKIJKGMD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 F3 N2 O2

Molecular weight: 288.266

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H15F3N2O2/c14-13(15,16)9-1-3-10(4-2-9)20-11-5-7-18(8-6-11)12(17)19/h1-4,11H,5-8H2,(H2,17,19)
InChIKey	InChI	1.06	ZLLHXSBVRPNTML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)N1CCC(CC1)Oc2ccc(cc2)C(F)(F)F
SMILES	CACTVS	3.385	NC(=O)N1CCC(CC1)Oc2ccc(cc2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(F)(F)F)OC2CCN(CC2)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(F)(F)F)OC2CCN(CC2)C(=O)N

Chemical Database Mapping