5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C21H20F3N3O5S — CID 46299983

IUPAC5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1OC(F)F
InChIInChI=1S/C21H20F3N3O5S/c1-30-17-7-6-16(12-18(17)31-21(23)24)33(28,29)27-10-8-14(9-11-27)20-25-19(26-32-20)13-2-4-15(22)5-3-13/h2-7,12,14,21H,8-11H2,1H3
InChIKeyMJJKVXVHWJTXAN-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.05
Rot. Bonds7

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

5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 46299983) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID46299983
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1OC(F)F
InChIInChI=1S/C21H20F3N3O5S/c1-30-17-7-6-16(12-18(17)31-21(23)24)33(28,29)27-10-8-14(9-11-27)20-25-19(26-32-20)13-2-4-15(22)5-3-13/h2-7,12,14,21H,8-11H2,1H3
InChIKeyMJJKVXVHWJTXAN-UHFFFAOYSA-N
XLogP4.05
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 46299983) is 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1OC(F)F.
What is the InChIKey of 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is MJJKVXVHWJTXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-30-17-7-6-16(12-18(17)31-21(23)24)33(28,29)27-10-8-14(9-11-27)20-25-19(26-32-20)13-2-4-15(22)5-3-13/h2-7,12,14,21H,8-11H2,1H3.
What are the key properties of 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 483.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46299983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).