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

C21H14F3N3O — CID 25110228

IUPAC3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cnccc1-c1noc(-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14F3N3O/c1-13-12-25-10-9-16(13)19-26-20(28-27-19)15-7-8-17(14-5-3-2-4-6-14)18(11-15)21(22,23)24/h2-12H,1H3
InChIKeyGCSKTMPNJCKUJI-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.79
Rot. Bonds3

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

3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25110228) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25110228
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cnccc1-c1noc(-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14F3N3O/c1-13-12-25-10-9-16(13)19-26-20(28-27-19)15-7-8-17(14-5-3-2-4-6-14)18(11-15)21(22,23)24/h2-12H,1H3
InChIKeyGCSKTMPNJCKUJI-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 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 25110228) is 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1cnccc1-c1noc(-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)n1.
What is the InChIKey of 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GCSKTMPNJCKUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-13-12-25-10-9-16(13)19-26-20(28-27-19)15-7-8-17(14-5-3-2-4-6-14)18(11-15)21(22,23)24/h2-12H,1H3.
What are the key properties of 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)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 3-(3-methyl-4-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25110228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).