3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C14H16FN3O — CID 63719853

IUPAC3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C3CNCC3C)n2)ccc1F
InChIInChI=1S/C14H16FN3O/c1-8-5-10(3-4-12(8)15)13-17-14(19-18-13)11-7-16-6-9(11)2/h3-5,9,11,16H,6-7H2,1-2H3
InChIKeyKICUDTSUCVMMBV-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.51
Rot. Bonds2

About 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 63719853) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID63719853
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C3CNCC3C)n2)ccc1F
InChIInChI=1S/C14H16FN3O/c1-8-5-10(3-4-12(8)15)13-17-14(19-18-13)11-7-16-6-9(11)2/h3-5,9,11,16H,6-7H2,1-2H3
InChIKeyKICUDTSUCVMMBV-UHFFFAOYSA-N
XLogP2.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135983656
3-(4-fluoro-3-methylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838743
3-(4-fluoro-3-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 54933319
3-(4-fluoro-3-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 93350958
(2R)-2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 120838766
(2S)-2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
CID 120838767
(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912199
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474069
3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106847582
5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 114085802
3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 114085818
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-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 63719853) is 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C3CNCC3C)n2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is KICUDTSUCVMMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-8-5-10(3-4-12(8)15)13-17-14(19-18-13)11-7-16-6-9(11)2/h3-5,9,11,16H,6-7H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 261.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 63719853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).