ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate

C13H18F3N3O3 — CID 128991925

IUPACethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCCC1c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C13H18F3N3O3/c1-2-21-11(20)8-19-6-4-3-5-9(19)12-18-17-10(22-12)7-13(14,15)16/h9H,2-8H2,1H3
InChIKeyHVBVARGTZYJTES-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate

ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate (PubChem CID 128991925) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate
PubChem CID128991925
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Nameethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCCC1c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C13H18F3N3O3/c1-2-21-11(20)8-19-6-4-3-5-9(19)12-18-17-10(22-12)7-13(14,15)16/h9H,2-8H2,1H3
InChIKeyHVBVARGTZYJTES-UHFFFAOYSA-N
XLogP2.26
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate (CID 128991925) is ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCCCC1c1nnc(CC(F)(F)F)o1.
What is the InChIKey of ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate?
The InChIKey is HVBVARGTZYJTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-2-21-11(20)8-19-6-4-3-5-9(19)12-18-17-10(22-12)7-13(14,15)16/h9H,2-8H2,1H3.
What are the key properties of ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate?
ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate has a molecular weight of 321.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 128991925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).