1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile

C21H13F3N4O2 — CID 24984146

IUPAC1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCC(=O)c1ccc(-c2nc(Cn3ccc4c(C(F)(F)F)c(C#N)ccc43)no2)cc1
InChIInChI=1S/C21H13F3N4O2/c1-12(29)13-2-4-14(5-3-13)20-26-18(27-30-20)11-28-9-8-16-17(28)7-6-15(10-25)19(16)21(22,23)24/h2-9H,11H2,1H3
InChIKeyVGNVHVYPXCVTEI-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.83
Rot. Bonds4

About 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile

1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 24984146) has the molecular formula C21H13F3N4O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID24984146
Molecular FormulaC21H13F3N4O2
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCC(=O)c1ccc(-c2nc(Cn3ccc4c(C(F)(F)F)c(C#N)ccc43)no2)cc1
InChIInChI=1S/C21H13F3N4O2/c1-12(29)13-2-4-14(5-3-13)20-26-18(27-30-20)11-28-9-8-16-17(28)7-6-15(10-25)19(16)21(22,23)24/h2-9H,11H2,1H3
InChIKeyVGNVHVYPXCVTEI-UHFFFAOYSA-N
XLogP4.83
TPSA84.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984303
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984142
1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine
CID 89282585
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 143654062
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-cyclopropyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620675
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620
1-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984779
2-methyl-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)-3,4-dihydropyridin-6-yl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 89282421

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 24984146) is 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is CC(=O)c1ccc(-c2nc(Cn3ccc4c(C(F)(F)F)c(C#N)ccc43)no2)cc1.
What is the InChIKey of 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is VGNVHVYPXCVTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2/c1-12(29)13-2-4-14(5-3-13)20-26-18(27-30-20)11-28-9-8-16-17(28)7-6-15(10-25)19(16)21(22,23)24/h2-9H,11H2,1H3.
What are the key properties of 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 410.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 24984146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).