[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate

C20H17F3N2O3 — CID 146469171

IUPAC[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate
SMILESCC(=O)OC(Cc1nnc(C)o1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H17F3N2O3/c1-12-24-25-19(27-12)11-18(28-13(2)26)16-5-3-4-15(10-16)14-6-8-17(9-7-14)20(21,22)23/h3-10,18H,11H2,1-2H3
InChIKeyAGDGEJNUEMOMFB-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.91
Rot. Bonds5

About [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate

[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate (PubChem CID 146469171) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate.

Molecular Properties

Compound Name[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate
PubChem CID146469171
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate
SMILESCC(=O)OC(Cc1nnc(C)o1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H17F3N2O3/c1-12-24-25-19(27-12)11-18(28-13(2)26)16-5-3-4-15(10-16)14-6-8-17(9-7-14)20(21,22)23/h3-10,18H,11H2,1-2H3
InChIKeyAGDGEJNUEMOMFB-UHFFFAOYSA-N
XLogP4.91
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate?
The IUPAC name of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate (CID 146469171) is [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate.
What is the SMILES notation for [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate?
The canonical SMILES for [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate is CC(=O)OC(Cc1nnc(C)o1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate?
The InChIKey is AGDGEJNUEMOMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-12-24-25-19(27-12)11-18(28-13(2)26)16-5-3-4-15(10-16)14-6-8-17(9-7-14)20(21,22)23/h3-10,18H,11H2,1-2H3.
What are the key properties of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate?
[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate has a molecular weight of 390.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] acetate is sourced from PubChem (CID 146469171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).