3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole

C21H26F4N4O4S — CID 51349074

IUPAC3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4nc(C(F)F)no4)CC3)c(F)c2)CC1
InChIInChI=1S/C21H26F4N4O4S/c1-34(30,31)29-8-2-13(3-9-29)14-10-16(22)19(17(23)11-14)32-15-4-6-28(7-5-15)12-18-26-21(20(24)25)27-33-18/h10-11,13,15,20H,2-9,12H2,1H3
InChIKeyGWTHCKYEDANWHJ-UHFFFAOYSA-N
MW506.52 g/mol
LogP3.47
Rot. Bonds7

About 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole

3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 51349074) has the molecular formula C21H26F4N4O4S and a molecular weight of 506.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID51349074
Molecular FormulaC21H26F4N4O4S
Molecular Weight506.52 g/mol
Exact Mass506.16
IUPAC Name3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4nc(C(F)F)no4)CC3)c(F)c2)CC1
InChIInChI=1S/C21H26F4N4O4S/c1-34(30,31)29-8-2-13(3-9-29)14-10-16(22)19(17(23)11-14)32-15-4-6-28(7-5-15)12-18-26-21(20(24)25)27-33-18/h10-11,13,15,20H,2-9,12H2,1H3
InChIKeyGWTHCKYEDANWHJ-UHFFFAOYSA-N
XLogP3.47
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 51349074) is 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole is CS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4nc(C(F)F)no4)CC3)c(F)c2)CC1.
What is the InChIKey of 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is GWTHCKYEDANWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O4S/c1-34(30,31)29-8-2-13(3-9-29)14-10-16(22)19(17(23)11-14)32-15-4-6-28(7-5-15)12-18-26-21(20(24)25)27-33-18/h10-11,13,15,20H,2-9,12H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 506.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51349074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).