5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C23H14F6N2O2 — CID 25256658

IUPAC5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C(F)(F)F
InChIInChI=1S/C23H14F6N2O2/c1-13-6-2-3-7-15(13)16-11-10-14(12-18(16)22(24,25)26)21-30-20(31-33-21)17-8-4-5-9-19(17)32-23(27,28)29/h2-12H,1H3
InChIKeyWNSIHSCCQFRORF-UHFFFAOYSA-N
MW464.37 g/mol
LogP7.30
Rot. Bonds4

About 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25256658) has the molecular formula C23H14F6N2O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25256658
Molecular FormulaC23H14F6N2O2
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC Name5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C(F)(F)F
InChIInChI=1S/C23H14F6N2O2/c1-13-6-2-3-7-15(13)16-11-10-14(12-18(16)22(24,25)26)21-30-20(31-33-21)17-8-4-5-9-19(17)32-23(27,28)29/h2-12H,1H3
InChIKeyWNSIHSCCQFRORF-UHFFFAOYSA-N
XLogP7.30
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25256658) is 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is WNSIHSCCQFRORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O2/c1-13-6-2-3-7-15(13)16-11-10-14(12-18(16)22(24,25)26)21-30-20(31-33-21)17-8-4-5-9-19(17)32-23(27,28)29/h2-12H,1H3.
What are the key properties of 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 464.37 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).