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

C19H11F6N3O — CID 90913596

IUPAC3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cn3c(C(F)(F)F)cc4ccccc43)no2)c1
InChIInChI=1S/C19H11F6N3O/c20-18(21,22)13-6-3-5-12(8-13)17-26-16(27-29-17)10-28-14-7-2-1-4-11(14)9-15(28)19(23,24)25/h1-9H,10H2
InChIKeySIADSVFBVSHUPR-UHFFFAOYSA-N
MW411.31 g/mol
LogP5.78
Rot. Bonds3

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

3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 90913596) has the molecular formula C19H11F6N3O and a molecular weight of 411.31 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID90913596
Molecular FormulaC19H11F6N3O
Molecular Weight411.31 g/mol
Exact Mass411.08
IUPAC Name3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cn3c(C(F)(F)F)cc4ccccc43)no2)c1
InChIInChI=1S/C19H11F6N3O/c20-18(21,22)13-6-3-5-12(8-13)17-26-16(27-29-17)10-28-14-7-2-1-4-11(14)9-15(28)19(23,24)25/h1-9H,10H2
InChIKeySIADSVFBVSHUPR-UHFFFAOYSA-N
XLogP5.78
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 167810623
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
3-(naphthalen-1-yloxymethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692407
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid
CID 58838193
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 88905321

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 90913596) is 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2nc(Cn3c(C(F)(F)F)cc4ccccc43)no2)c1.
What is the InChIKey of 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SIADSVFBVSHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O/c20-18(21,22)13-6-3-5-12(8-13)17-26-16(27-29-17)10-28-14-7-2-1-4-11(14)9-15(28)19(23,24)25/h1-9H,10H2.
What are the key properties of 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 411.31 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90913596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).