4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one

C16H12F3N3O2 — CID 576457

IUPAC4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one
SMILESCc1ccc(-n2c(-c3cnccc3C(F)(F)F)noc2=O)c(C)c1
InChIInChI=1S/C16H12F3N3O2/c1-9-3-4-13(10(2)7-9)22-14(21-24-15(22)23)11-8-20-6-5-12(11)16(17,18)19/h3-8H,1-2H3
InChIKeyDADBLABXFYXGKI-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.52
Rot. Bonds2

About 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one

4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one (PubChem CID 576457) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one
PubChem CID576457
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one
SMILESCc1ccc(-n2c(-c3cnccc3C(F)(F)F)noc2=O)c(C)c1
InChIInChI=1S/C16H12F3N3O2/c1-9-3-4-13(10(2)7-9)22-14(21-24-15(22)23)11-8-20-6-5-12(11)16(17,18)19/h3-8H,1-2H3
InChIKeyDADBLABXFYXGKI-UHFFFAOYSA-N
XLogP3.52
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one (CID 576457) is 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one is Cc1ccc(-n2c(-c3cnccc3C(F)(F)F)noc2=O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one?
The InChIKey is DADBLABXFYXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-3-4-13(10(2)7-9)22-14(21-24-15(22)23)11-8-20-6-5-12(11)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one?
4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one has a molecular weight of 335.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 576457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).