5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C22H29F2N3O5S — CID 71523057

IUPAC5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(CC3COC(c4cc(F)c(S(C)(=O)=O)c(F)c4)OC3)CC2)n1
InChIInChI=1S/C22H29F2N3O5S/c1-13(2)20-25-22(32-26-20)27-6-4-14(5-7-27)8-15-11-30-21(31-12-15)16-9-17(23)19(18(24)10-16)33(3,28)29/h9-10,13-15,21H,4-8,11-12H2,1-3H3
InChIKeyHSUHINFUKUOQPE-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.84
Rot. Bonds6

About 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 71523057) has the molecular formula C22H29F2N3O5S and a molecular weight of 485.55 g/mol. Its IUPAC name is 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID71523057
Molecular FormulaC22H29F2N3O5S
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Name5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(CC3COC(c4cc(F)c(S(C)(=O)=O)c(F)c4)OC3)CC2)n1
InChIInChI=1S/C22H29F2N3O5S/c1-13(2)20-25-22(32-26-20)27-6-4-14(5-7-27)8-15-11-30-21(31-12-15)16-9-17(23)19(18(24)10-16)33(3,28)29/h9-10,13-15,21H,4-8,11-12H2,1-3H3
InChIKeyHSUHINFUKUOQPE-UHFFFAOYSA-N
XLogP3.84
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 71523057) is 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(CC3COC(c4cc(F)c(S(C)(=O)=O)c(F)c4)OC3)CC2)n1.
What is the InChIKey of 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HSUHINFUKUOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O5S/c1-13(2)20-25-22(32-26-20)27-6-4-14(5-7-27)8-15-11-30-21(31-12-15)16-9-17(23)19(18(24)10-16)33(3,28)29/h9-10,13-15,21H,4-8,11-12H2,1-3H3.
What are the key properties of 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 485.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(3,5-difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 71523057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).