[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

C17H12F3N3O3 — CID 140530165

IUPAC[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C17H12F3N3O3/c1-9-5-6-11(10(2)8-9)14-22-23-15(25-14)12-4-3-7-21-13(12)26-16(24)17(18,19)20/h3-8H,1-2H3
InChIKeyRUMXUDWYGVDISR-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.88
Rot. Bonds3

About [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140530165) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140530165
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C17H12F3N3O3/c1-9-5-6-11(10(2)8-9)14-22-23-15(25-14)12-4-3-7-21-13(12)26-16(24)17(18,19)20/h3-8H,1-2H3
InChIKeyRUMXUDWYGVDISR-UHFFFAOYSA-N
XLogP3.88
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 140530165) is [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is Cc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)c(C)c1.
What is the InChIKey of [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is RUMXUDWYGVDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-9-5-6-11(10(2)8-9)14-22-23-15(25-14)12-4-3-7-21-13(12)26-16(24)17(18,19)20/h3-8H,1-2H3.
What are the key properties of [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 363.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140530165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).