3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C17H14F3N3O2 — CID 167670156

IUPAC3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C)c(-c2noc(=O)[nH]2)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N3O2/c1-9-7-10(2)21-13(14(9)15-22-16(24)25-23-15)8-11-3-5-12(6-4-11)17(18,19)20/h3-7H,8H2,1-2H3,(H,22,23,24)
InChIKeyUXMCGVTYSDSPBR-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.65
Rot. Bonds3

About 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167670156) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167670156
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C)c(-c2noc(=O)[nH]2)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N3O2/c1-9-7-10(2)21-13(14(9)15-22-16(24)25-23-15)8-11-3-5-12(6-4-11)17(18,19)20/h3-7H,8H2,1-2H3,(H,22,23,24)
InChIKeyUXMCGVTYSDSPBR-UHFFFAOYSA-N
XLogP3.65
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one
CID 162661576
[2-Methyl-6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]carbamic acid
CID 21935691
[2-(6-Methylpyridin-2-yl)-5-(trifluoromethyl)phenyl]carbamic acid
CID 90705765
[1-[2-(4-Fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]cyclopropyl]carbamic acid
CID 117912454
3-[4-(2,4-Bis-trifluoromethylphenyl)-pyridin-2-yl]-4H-[1,2,4]oxadiazol-5-one
CID 136062449
3-[4-[5-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 136062450
3-[4-(2-Trifluoromethylphenyl)-pyridin-2-yl]-4H-[1,2,4]oxadiazol-5-one
CID 136062468
3-[4-(2-fluoro-5-methylphenyl)-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 136062471
3-[4-(3-Trifluoromethylphenyl)-pyridin-2-yl]-4H-[1,2,4]oxadiazol-5-one
CID 136062478
3-[4-(2-Fluorophenyl)-pyridin-2-yl]-4H-[1,2,4]oxadiazol-5-one
CID 136062483
3-(6-Cyclopropyl-4-trifluoromethylpyridin-2-yl)-1,2,4-oxadiazol-5-one
CID 136202088
3-(6-Methyl-4-trifluoromethylpyridin-2-yl)-1,2,4-oxadiazol-5-one
CID 136202099

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 167670156) is 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(C)c(-c2noc(=O)[nH]2)c(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UXMCGVTYSDSPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-9-7-10(2)21-13(14(9)15-22-16(24)25-23-15)8-11-3-5-12(6-4-11)17(18,19)20/h3-7H,8H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 349.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167670156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).