ISDA: 3NK8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JKZ

IUPAC Name: 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2c([nH]1)CCC2

InChI: InChI=1S/C8H9NO/c10-8-5-4-6-2-1-3-7(6)9-8/h4-5H,1-3H2,(H,9,10)

InChI Key: GXXRRIYKTZNCNC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 F3 N O

Molecular weight: 203.161

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
OpenEye OEToolkits	1.7.0	4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2
SMILES_CANONICAL	CACTVS	3.370	FC(F)(F)C1=CC(=O)NC2=C1CCC2
SMILES	CACTVS	3.370	FC(F)(F)C1=CC(=O)NC2=C1CCC2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C1CC2=C(C1)NC(=O)C=C2C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	C1CC2=C(C1)NC(=O)C=C2C(F)(F)F
InChI	InChI	1.03	InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14)
InChIKey	InChI	1.03	GSJGKNLMGQIWJH-UHFFFAOYSA-N

Chemical Database Mapping