3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole

C20H19F2N3O3S — CID 50835768

IUPAC3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1F
InChIInChI=1S/C20H19F2N3O3S/c1-13-5-6-17(12-18(13)22)29(26,27)25-9-7-14(8-10-25)19-23-20(28-24-19)15-3-2-4-16(21)11-15/h2-6,11-12,14H,7-10H2,1H3
InChIKeyRUJQQNSBNFFBEI-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.89
Rot. Bonds4

About 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole

3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 50835768) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
PubChem CID50835768
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1F
InChIInChI=1S/C20H19F2N3O3S/c1-13-5-6-17(12-18(13)22)29(26,27)25-9-7-14(8-10-25)19-23-20(28-24-19)15-3-2-4-16(21)11-15/h2-6,11-12,14H,7-10H2,1H3
InChIKeyRUJQQNSBNFFBEI-UHFFFAOYSA-N
XLogP3.89
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole (CID 50835768) is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is RUJQQNSBNFFBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-13-5-6-17(12-18(13)22)29(26,27)25-9-7-14(8-10-25)19-23-20(28-24-19)15-3-2-4-16(21)11-15/h2-6,11-12,14H,7-10H2,1H3.
What are the key properties of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole?
3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 419.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).