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

C22H12F8N4O — CID 87387580

IUPAC2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
SMILESCC(F)(F)c1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H12F8N4O/c1-20(23,24)16-8-14-15(6-5-12(9-31)18(14)22(28,29)30)34(16)10-17-32-19(35-33-17)11-3-2-4-13(7-11)21(25,26)27/h2-8H,10H2,1H3
InChIKeySGBROURAFJLMIM-UHFFFAOYSA-N
MW500.35 g/mol
LogP6.76
Rot. Bonds4

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

2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile (PubChem CID 87387580) has the molecular formula C22H12F8N4O and a molecular weight of 500.35 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
PubChem CID87387580
Molecular FormulaC22H12F8N4O
Molecular Weight500.35 g/mol
Exact Mass500.09
IUPAC Name2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
SMILESCC(F)(F)c1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H12F8N4O/c1-20(23,24)16-8-14-15(6-5-12(9-31)18(14)22(28,29)30)34(16)10-17-32-19(35-33-17)11-3-2-4-13(7-11)21(25,26)27/h2-8H,10H2,1H3
InChIKeySGBROURAFJLMIM-UHFFFAOYSA-N
XLogP6.76
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-cyclopropyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620675
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 90913596
2-cyclopropyl-1-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620722
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile
CID 24985968
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
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-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
CID 87386905
1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984146

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile?
The IUPAC name of 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile (CID 87387580) is 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile.
What is the SMILES notation for 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile?
The canonical SMILES for 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile is CC(F)(F)c1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile?
The InChIKey is SGBROURAFJLMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F8N4O/c1-20(23,24)16-8-14-15(6-5-12(9-31)18(14)22(28,29)30)34(16)10-17-32-19(35-33-17)11-3-2-4-13(7-11)21(25,26)27/h2-8H,10H2,1H3.
What are the key properties of 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile?
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile has a molecular weight of 500.35 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile is sourced from PubChem (CID 87387580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).