3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H10F5N3O — CID 167819498

IUPAC3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CC(C(F)(F)F)CN3)n2)cc1F
InChIInChI=1S/C13H10F5N3O/c14-8-2-1-6(3-9(8)15)11-20-12(22-21-11)10-4-7(5-19-10)13(16,17)18/h1-3,7,10,19H,4-5H2
InChIKeyGUSAMCWMEFQTIF-UHFFFAOYSA-N
MW319.23 g/mol
LogP3.23
Rot. Bonds2

About 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 167819498) has the molecular formula C13H10F5N3O and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID167819498
Molecular FormulaC13H10F5N3O
Molecular Weight319.23 g/mol
Exact Mass319.07
IUPAC Name3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CC(C(F)(F)F)CN3)n2)cc1F
InChIInChI=1S/C13H10F5N3O/c14-8-2-1-6(3-9(8)15)11-20-12(22-21-11)10-4-7(5-19-10)13(16,17)18/h1-3,7,10,19H,4-5H2
InChIKeyGUSAMCWMEFQTIF-UHFFFAOYSA-N
XLogP3.23
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 115753243
3-(3,4-difluorophenyl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424842
(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912199
3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917701
(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 51136219
4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888793
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911113
1-cyclopropyl-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64669679
2-fluoro-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136810089
(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 167819498) is 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CC(C(F)(F)F)CN3)n2)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is GUSAMCWMEFQTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N3O/c14-8-2-1-6(3-9(8)15)11-20-12(22-21-11)10-4-7(5-19-10)13(16,17)18/h1-3,7,10,19H,4-5H2.
What are the key properties of 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 319.23 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[4-(trifluoromethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167819498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).