ISDA: 1TOU

Structural Complex

Chemical ID: B1V

IUPAC Name: 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C12 H14 F3 N3 O2 S

Molecular weight: 321.319

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol
OpenEye OEToolkits	1.5.0	2-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
SMILES	CACTVS	3.341	Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChIKey	InChI	1.03	UDBHGUOSOKOIAX-UHFFFAOYSA-N

Chemical Database Mapping