(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one

C21H24F4N4O5S — CID 56942360

IUPAC(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one
SMILESCC(F)(F)c1nc(N2CCC(N3CCC[C@H](Oc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)no1
InChIInChI=1S/C21H24F4N4O5S/c1-21(24,25)19-26-20(27-34-19)28-8-5-12(6-9-28)29-7-3-4-15(18(29)30)33-16-10-14(23)17(11-13(16)22)35(2,31)32/h10-12,15H,3-9H2,1-2H3/t15-/m0/s1
InChIKeyYVPSKDXUIKQVSF-HNNXBMFYSA-N
MW520.51 g/mol
LogP2.90
Rot. Bonds6

About (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one

(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one (PubChem CID 56942360) has the molecular formula C21H24F4N4O5S and a molecular weight of 520.51 g/mol. Its IUPAC name is (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one
PubChem CID56942360
Molecular FormulaC21H24F4N4O5S
Molecular Weight520.51 g/mol
Exact Mass520.14
IUPAC Name(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one
SMILESCC(F)(F)c1nc(N2CCC(N3CCC[C@H](Oc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)no1
InChIInChI=1S/C21H24F4N4O5S/c1-21(24,25)19-26-20(27-34-19)28-8-5-12(6-9-28)29-7-3-4-15(18(29)30)33-16-10-14(23)17(11-13(16)22)35(2,31)32/h10-12,15H,3-9H2,1-2H3/t15-/m0/s1
InChIKeyYVPSKDXUIKQVSF-HNNXBMFYSA-N
XLogP2.90
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one with MolForge

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Related Compounds

tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 66803464
(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]pyrrolidin-2-one
CID 56942669
3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388868
4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
CID 87158947
1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-1,3-diazinan-2-one
CID 71572005
(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 160916154
4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
CID 86690189
(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one
CID 56941649
(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 90388990
3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388879
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671365
1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 71272630

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one?
The IUPAC name of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one (CID 56942360) is (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one.
What is the SMILES notation for (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one?
The canonical SMILES for (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one is CC(F)(F)c1nc(N2CCC(N3CCC[C@H](Oc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)no1.
What is the InChIKey of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one?
The InChIKey is YVPSKDXUIKQVSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F4N4O5S/c1-21(24,25)19-26-20(27-34-19)28-8-5-12(6-9-28)29-7-3-4-15(18(29)30)33-16-10-14(23)17(11-13(16)22)35(2,31)32/h10-12,15H,3-9H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one?
(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one has a molecular weight of 520.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one is sourced from PubChem (CID 56942360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).