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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Related Compounds

3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 24825338
5-(3-Methoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 619837
3-[3,5-Bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-5-benzofuranyl)-1,2,4-oxadiazole
CID 2810519
3-(4-(5-(4-Ethoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412867
5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole
CID 57403429
3-(4-Methoxyphenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 877438
3-(2-Methoxyphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2234387
5-(2-Methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
5-(4-Methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
5-(2,2'-Dimethylbiphenyl-4-YL)-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256388
[4-[5-[4-(2-(18F)fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 145759285
5-(4-Methoxybenzyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 705839

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).