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

C12H11F2N3O — CID 94917701

IUPAC3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc([C@H]3CCNC3)n2)cc1F
InChIInChI=1S/C12H11F2N3O/c13-9-2-1-7(5-10(9)14)11-16-12(18-17-11)8-3-4-15-6-8/h1-2,5,8,15H,3-4,6H2/t8-/m0/s1
InChIKeyHRDAWPNWNJMKSL-QMMMGPOBSA-N
MW251.24 g/mol
LogP2.09
Rot. Bonds2

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

3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 94917701) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID94917701
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc([C@H]3CCNC3)n2)cc1F
InChIInChI=1S/C12H11F2N3O/c13-9-2-1-7(5-10(9)14)11-16-12(18-17-11)8-3-4-15-6-8/h1-2,5,8,15H,3-4,6H2/t8-/m0/s1
InChIKeyHRDAWPNWNJMKSL-QMMMGPOBSA-N
XLogP2.09
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838743
3-(4-fluoro-3-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 93350958
3-(4-chloro-3-fluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 95733033
3-(4-fluoro-3-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 54933319
3-(4-fluoro-3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 82626483
3-(2-fluorophenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917759
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79526044
3-(3-methoxyphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63032530
3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
3-(3-fluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole;hydrochloride
CID 22248505

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 94917701) is 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc([C@H]3CCNC3)n2)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is HRDAWPNWNJMKSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11F2N3O/c13-9-2-1-7(5-10(9)14)11-16-12(18-17-11)8-3-4-15-6-8/h1-2,5,8,15H,3-4,6H2/t8-/m0/s1.
What are the key properties of 3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 251.24 g/mol, XLogP of 2.09, 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-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 94917701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).