ISDA: 9LIH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EKU

IUPAC Name: ~{N}-[(1~{S},2~{S})-2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@H]1CC[C@H]1c1ccccc1)c1cccnc1

InChI: InChI=1S/C16H16N2O/c19-16(13-7-4-10-17-11-13)18-15-9-8-14(15)12-5-2-1-3-6-12/h1-7,10-11,14-15H,8-9H2,(H,18,19)/t14-,15-/m0/s1

InChI Key: AOTGFRPHCJYCIJ-GJZGRUSLSA-N

Physiochemical Descriptor:

Formula: C17 H13 Cl2 F3 N2 O

Molecular weight: 389.199

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S},2~{S})-2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H13Cl2F3N2O/c18-9-3-4-10(13(19)8-9)11-5-6-14(11)24-16(25)12-2-1-7-23-15(12)17(20,21)22/h1-4,7-8,11,14H,5-6H2,(H,24,25)/t11-,14-/m0/s1
InChIKey	InChI	1.06	GBFKIHJZPMECCF-FZMZJTMJSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ncccc1C(=O)N[C@H]2CC[C@H]2c3ccc(Cl)cc3Cl
SMILES	CACTVS	3.385	FC(F)(F)c1ncccc1C(=O)N[CH]2CC[CH]2c3ccc(Cl)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)N[C@H]2CC[C@H]2c3ccc(cc3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)NC2CCC2c3ccc(cc3Cl)Cl

Chemical Database Mapping