ISDA: 11CO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8H

IUPAC Name: 4-[3-(trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccn1)N1CCN(c2ccccn2)CC1

InChI: InChI=1S/C15H17N5O/c21-15(18-13-5-1-3-7-16-13)20-11-9-19(10-12-20)14-6-2-4-8-17-14/h1-8H,9-12H2,(H,16,18,21)

InChI Key: QEFNGXVFOOUDHV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 F6 N5 O

Molecular weight: 419.324

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[3-(trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
OpenEye OEToolkits	3.1.0.0	4-[3-(trifluoromethyl)pyridin-2-yl]-~{N}-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccc(cn1)C(F)(F)F)N1CCN(CC1)c1ncccc1C(F)(F)F
InChI	InChI	1.06	InChI=1S/C17H15F6N5O/c18-16(19,20)11-3-4-13(25-10-11)26-15(29)28-8-6-27(7-9-28)14-12(17(21,22)23)2-1-5-24-14/h1-5,10H,6-9H2,(H,25,26,29)
InChIKey	InChI	1.06	JFRYYGVYCWYIDQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)nc1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)nc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc(cn3)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc(cn3)C(F)(F)F)C(F)(F)F

Chemical Database Mapping