4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine

C12H17F3N4O4S — CID 166211184

IUPAC4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine
SMILESO=S(=O)(C1CN(Cc2nc(CC(F)(F)F)no2)C1)N1CCOCC1
InChIInChI=1S/C12H17F3N4O4S/c13-12(14,15)5-10-16-11(23-17-10)8-18-6-9(7-18)24(20,21)19-1-3-22-4-2-19/h9H,1-8H2
InChIKeyNEJDYRBRIYHZAP-UHFFFAOYSA-N
MW370.35 g/mol
LogP0.02
Rot. Bonds5

About 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine

4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine (PubChem CID 166211184) has the molecular formula C12H17F3N4O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine
PubChem CID166211184
Molecular FormulaC12H17F3N4O4S
Molecular Weight370.35 g/mol
Exact Mass370.09
IUPAC Name4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine
SMILESO=S(=O)(C1CN(Cc2nc(CC(F)(F)F)no2)C1)N1CCOCC1
InChIInChI=1S/C12H17F3N4O4S/c13-12(14,15)5-10-16-11(23-17-10)8-18-6-9(7-18)24(20,21)19-1-3-22-4-2-19/h9H,1-8H2
InChIKeyNEJDYRBRIYHZAP-UHFFFAOYSA-N
XLogP0.02
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine?
The IUPAC name of 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine (CID 166211184) is 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine?
The canonical SMILES for 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine is O=S(=O)(C1CN(Cc2nc(CC(F)(F)F)no2)C1)N1CCOCC1.
What is the InChIKey of 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine?
The InChIKey is NEJDYRBRIYHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O4S/c13-12(14,15)5-10-16-11(23-17-10)8-18-6-9(7-18)24(20,21)19-1-3-22-4-2-19/h9H,1-8H2.
What are the key properties of 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine?
4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine has a molecular weight of 370.35 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]sulfonylmorpholine is sourced from PubChem (CID 166211184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).