5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

C9H12F3N3O — CID 104900718

IUPAC5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc([C@@H]2CCCN2)n1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)4-3-7-14-8(16-15-7)6-2-1-5-13-6/h6,13H,1-5H2/t6-/m0/s1
InChIKeyQDDKMHSSTGYOLM-LURJTMIESA-N
MW235.21 g/mol
LogP1.99
Rot. Bonds3

About 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 104900718) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID104900718
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc([C@@H]2CCCN2)n1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)4-3-7-14-8(16-15-7)6-2-1-5-13-6/h6,13H,1-5H2/t6-/m0/s1
InChIKeyQDDKMHSSTGYOLM-LURJTMIESA-N
XLogP1.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
5-thiomorpholin-3-yl-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 82904776
5-[(3R)-piperidin-3-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104911956
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900602
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914882
1-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 130991357
2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
CID 115077838
5-pyrrolidin-2-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115080912
1-[5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 130964669
3-(methoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94068988
3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94552140
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 104900718) is 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is FC(F)(F)CCc1noc([C@@H]2CCCN2)n1.
What is the InChIKey of 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is QDDKMHSSTGYOLM-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)4-3-7-14-8(16-15-7)6-2-1-5-13-6/h6,13H,1-5H2/t6-/m0/s1.
What are the key properties of 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 235.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).