5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole

C21H14F3N3O — CID 141185353

IUPAC5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)no2)n1
InChIInChI=1S/C21H14F3N3O/c1-13-11-16(14-7-9-17(10-8-14)21(22,23)24)12-18(25-13)20-26-19(27-28-20)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyOWHPJMSYEIXUOH-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.79
Rot. Bonds3

About 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole

5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 141185353) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID141185353
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)no2)n1
InChIInChI=1S/C21H14F3N3O/c1-13-11-16(14-7-9-17(10-8-14)21(22,23)24)12-18(25-13)20-26-19(27-28-20)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyOWHPJMSYEIXUOH-UHFFFAOYSA-N
XLogP5.79
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole (CID 141185353) is 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)no2)n1.
What is the InChIKey of 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OWHPJMSYEIXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-13-11-16(14-7-9-17(10-8-14)21(22,23)24)12-18(25-13)20-26-19(27-28-20)15-5-3-2-4-6-15/h2-12H,1H3.
What are the key properties of 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole?
5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 381.36 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 141185353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).