3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole

C16H17F4N3O3 — CID 58116536

IUPAC3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCCOc1noc(C2CNCC(c3ccc(OC(F)(F)F)c(F)c3)C2)n1
InChIInChI=1S/C16H17F4N3O3/c1-2-24-15-22-14(26-23-15)11-5-10(7-21-8-11)9-3-4-13(12(17)6-9)25-16(18,19)20/h3-4,6,10-11,21H,2,5,7-8H2,1H3
InChIKeyBHCQAVOHINFVDV-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.37
Rot. Bonds5

About 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole

3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 58116536) has the molecular formula C16H17F4N3O3 and a molecular weight of 375.32 g/mol. Its IUPAC name is 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID58116536
Molecular FormulaC16H17F4N3O3
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC Name3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCCOc1noc(C2CNCC(c3ccc(OC(F)(F)F)c(F)c3)C2)n1
InChIInChI=1S/C16H17F4N3O3/c1-2-24-15-22-14(26-23-15)11-5-10(7-21-8-11)9-3-4-13(12(17)6-9)25-16(18,19)20/h3-4,6,10-11,21H,2,5,7-8H2,1H3
InChIKeyBHCQAVOHINFVDV-UHFFFAOYSA-N
XLogP3.37
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole (CID 58116536) is 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole is CCOc1noc(C2CNCC(c3ccc(OC(F)(F)F)c(F)c3)C2)n1.
What is the InChIKey of 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is BHCQAVOHINFVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3/c1-2-24-15-22-14(26-23-15)11-5-10(7-21-8-11)9-3-4-13(12(17)6-9)25-16(18,19)20/h3-4,6,10-11,21H,2,5,7-8H2,1H3.
What are the key properties of 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole?
3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 375.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 58116536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).