3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C13H12F3N3O2 — CID 116629199

IUPAC3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2nc(C3CCCN3)no2)cc1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)20-9-5-3-8(4-6-9)12-18-11(19-21-12)10-2-1-7-17-10/h3-6,10,17H,1-2,7H2
InChIKeyHLKUNKSTUWRFBK-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.06
Rot. Bonds3

About 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 116629199) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID116629199
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2nc(C3CCCN3)no2)cc1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)20-9-5-3-8(4-6-9)12-18-11(19-21-12)10-2-1-7-17-10/h3-6,10,17H,1-2,7H2
InChIKeyHLKUNKSTUWRFBK-UHFFFAOYSA-N
XLogP3.06
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
3-[(2S)-pyrrolidin-2-yl]-5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 138691157
3-pyrrolidin-2-yl-5-quinoxalin-6-yl-1,2,4-oxadiazole
CID 63317724
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
5-(3,4-dimethoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916810
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
5-(2,6-dichlorophenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55204134
5-(1-benzofuran-2-yl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317491
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317222
5-(2,3-dimethylphenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317314

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 116629199) is 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is FC(F)(F)Oc1ccc(-c2nc(C3CCCN3)no2)cc1.
What is the InChIKey of 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is HLKUNKSTUWRFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)20-9-5-3-8(4-6-9)12-18-11(19-21-12)10-2-1-7-17-10/h3-6,10,17H,1-2,7H2.
What are the key properties of 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 299.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 116629199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).