3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

C33H18F6N6O3 — CID 23379857

IUPAC3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(-c3cc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)no2)c1
InChIInChI=1S/C33H18F6N6O3/c1-17-5-2-6-18(11-17)29-40-26(43-46-29)21-12-22(27-41-30(47-44-27)19-7-3-9-24(15-19)32(34,35)36)14-23(13-21)28-42-31(48-45-28)20-8-4-10-25(16-20)33(37,38)39/h2-16H,1H3
InChIKeyZPGAEPPKCXWEOZ-UHFFFAOYSA-N
MW660.53 g/mol
LogP9.18
Rot. Bonds6

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

3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 23379857) has the molecular formula C33H18F6N6O3 and a molecular weight of 660.53 g/mol. Its IUPAC name is 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID23379857
Molecular FormulaC33H18F6N6O3
Molecular Weight660.53 g/mol
Exact Mass660.13
IUPAC Name3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(-c3cc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)no2)c1
InChIInChI=1S/C33H18F6N6O3/c1-17-5-2-6-18(11-17)29-40-26(43-46-29)21-12-22(27-41-30(47-44-27)19-7-3-9-24(15-19)32(34,35)36)14-23(13-21)28-42-31(48-45-28)20-8-4-10-25(16-20)33(37,38)39/h2-16H,1H3
InChIKeyZPGAEPPKCXWEOZ-UHFFFAOYSA-N
XLogP9.18
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.53
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-Fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 888120
3-[4-(3-Methyl-1,2,4-oxadiazol-5-YL)phenyl]-5-phenyl-1,2,4-oxadiazole
CID 16031759
5-(3-Methylphenyl)-3-phenyl-1,2,4-oxadiazole
CID 577306
5-[4-Phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 25110273
5-[4-Methyl-3-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 154733024
3-Methyl-5-(4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)-1,2,4-oxadiazole
CID 16031753
5-(4-Fluorophenyl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 16031755
5-(3,4-Difluorophenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 145980090
3-[2-[3,5-Bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 2804492
US9969726, Example 48
CID 130289064
3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 5713811
3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 5713812

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 23379857) is 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(-c3cc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)no2)c1.
What is the InChIKey of 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ZPGAEPPKCXWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F6N6O3/c1-17-5-2-6-18(11-17)29-40-26(43-46-29)21-12-22(27-41-30(47-44-27)19-7-3-9-24(15-19)32(34,35)36)14-23(13-21)28-42-31(48-45-28)20-8-4-10-25(16-20)33(37,38)39/h2-16H,1H3.
What are the key properties of 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 660.53 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 23379857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).