ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate

C17H12F3N3O4 — CID 18921370

IUPACethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(Oc3cccc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C17H12F3N3O4/c1-2-25-16(24)15-23-22-14(27-15)12-7-4-8-13(21-12)26-11-6-3-5-10(9-11)17(18,19)20/h3-9H,2H2,1H3
InChIKeyMYWGCFKOZRKCMB-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.12
Rot. Bonds5

About ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 18921370) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID18921370
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Nameethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(Oc3cccc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C17H12F3N3O4/c1-2-25-16(24)15-23-22-14(27-15)12-7-4-8-13(21-12)26-11-6-3-5-10(9-11)17(18,19)20/h3-9H,2H2,1H3
InChIKeyMYWGCFKOZRKCMB-UHFFFAOYSA-N
XLogP4.12
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate (CID 18921370) is ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2cccc(Oc3cccc(C(F)(F)F)c3)n2)o1.
What is the InChIKey of ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is MYWGCFKOZRKCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-2-25-16(24)15-23-22-14(27-15)12-7-4-8-13(21-12)26-11-6-3-5-10(9-11)17(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 379.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 18921370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).