5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C24H20F3N3O — CID 25110343

IUPAC5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2cc(-c3nc(-c4ccncc4)no3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3N3O/c1-2-3-4-16-5-7-17(8-6-16)19-13-20(15-21(14-19)24(25,26)27)23-29-22(30-31-23)18-9-11-28-12-10-18/h5-15H,2-4H2,1H3
InChIKeyWGDPHKXBOIVKIJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.83
Rot. Bonds6

About 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 25110343) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID25110343
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2cc(-c3nc(-c4ccncc4)no3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3N3O/c1-2-3-4-16-5-7-17(8-6-16)19-13-20(15-21(14-19)24(25,26)27)23-29-22(30-31-23)18-9-11-28-12-10-18/h5-15H,2-4H2,1H3
InChIKeyWGDPHKXBOIVKIJ-UHFFFAOYSA-N
XLogP6.83
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 25110343) is 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole is CCCCc1ccc(-c2cc(-c3nc(-c4ccncc4)no3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is WGDPHKXBOIVKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-2-3-4-16-5-7-17(8-6-16)19-13-20(15-21(14-19)24(25,26)27)23-29-22(30-31-23)18-9-11-28-12-10-18/h5-15H,2-4H2,1H3.
What are the key properties of 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 423.44 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-butylphenyl)-5-(trifluoromethyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 25110343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).