ISDA: 9VLX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETM

IUPAC Name: 1-piperidin-1-yl-4-[2,4,5-tris(fluoranyl)phenyl]butane-1,3-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CC(=O)N1CCCCC1)Cc1ccccc1

InChI: InChI=1S/C15H19NO2/c17-14(11-13-7-3-1-4-8-13)12-15(18)16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-12H2

InChI Key: UBYSXYRMDMUHGM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 F3 N O2

Molecular weight: 299.288

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-piperidin-1-yl-4-[2,4,5-tris(fluoranyl)phenyl]butane-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F3NO2/c16-12-9-14(18)13(17)7-10(12)6-11(20)8-15(21)19-4-2-1-3-5-19/h7,9H,1-6,8H2
InChIKey	InChI	1.06	HHOHABKLFAWOLZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)c(CC(=O)CC(=O)N2CCCCC2)cc1F
SMILES	CACTVS	3.385	Fc1cc(F)c(CC(=O)CC(=O)N2CCCCC2)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c(cc(c1F)F)F)CC(=O)CC(=O)N2CCCCC2
SMILES	OpenEye OEToolkits	2.0.7	c1c(c(cc(c1F)F)F)CC(=O)CC(=O)N2CCCCC2

Chemical Database Mapping

Database	Reference ID
PubChem	159234201