ISDA: 5QB7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D6A

IUPAC Name: (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2noc([C@H]3CCCN3)n2)cc1

InChI: InChI=1S/C12H13N3O/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10/h1-3,5-6,10,13H,4,7-8H2/t10-/m1/s1

InChI Key: RJBMVNYIOPXWKS-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C13 H12 F3 N3 O2

Molecular weight: 299.248

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
OpenEye OEToolkits	2.0.6	(3~{R},5~{R})-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)CN3
InChI	InChI	1.03	InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-1-7(2-4-8)11-18-12(21-19-11)10-5-9(20)6-17-10/h1-4,9-10,17,20H,5-6H2/t9-,10-/m1/s1
InChIKey	InChI	1.03	BFYYUFJLDXZELT-NXEZZACHSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CN[C@H](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	146020542