ISDA: 37MF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DPN

IUPAC Name: 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccccn1Cc1nnc(Cc2ccccc2)o1

InChI: InChI=1S/C15H13N3O2/c19-15-8-4-5-9-18(15)11-14-17-16-13(20-14)10-12-6-2-1-3-7-12/h1-9H,10-11H2

InChI Key: MNLSKUFKUCXNKI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H11 Cl F3 N3 O2

Molecular weight: 369.726

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2(1H)-one
OpenEye OEToolkits	3.1.0.0	3-chloranyl-1-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)C1=CN(Cc2nnc(Cc3ccccc3)o2)C(=O)C(Cl)=C1
InChI	InChI	1.06	InChI=1S/C16H11ClF3N3O2/c17-12-7-11(16(18,19)20)8-23(15(12)24)9-14-22-21-13(25-14)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2
InChIKey	InChI	1.06	ARQWSAPXBXDNPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=CN(Cc2oc(Cc3ccccc3)nn2)C(=O)C(=C1)Cl
SMILES	CACTVS	3.385	FC(F)(F)C1=CN(Cc2oc(Cc3ccccc3)nn2)C(=O)C(=C1)Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Cc2nnc(o2)CN3C=C(C=C(C3=O)Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Cc2nnc(o2)CN3C=C(C=C(C3=O)Cl)C(F)(F)F