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

C25H17F9N4O — CID 86620677

IUPAC1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCC(C)Cc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H17F9N4O/c1-12(2)5-17-9-18-19(4-3-13(10-35)21(18)25(32,33)34)38(17)11-20-36-22(39-37-20)14-6-15(23(26,27)28)8-16(7-14)24(29,30)31/h3-4,6-9,12H,5,11H2,1-2H3
InChIKeyFKAUXSBXRKIBKD-UHFFFAOYSA-N
MW560.42 g/mol
LogP7.87
Rot. Bonds5

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

1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 86620677) has the molecular formula C25H17F9N4O and a molecular weight of 560.42 g/mol. Its IUPAC name is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID86620677
Molecular FormulaC25H17F9N4O
Molecular Weight560.42 g/mol
Exact Mass560.13
IUPAC Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCC(C)Cc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H17F9N4O/c1-12(2)5-17-9-18-19(4-3-13(10-35)21(18)25(32,33)34)38(17)11-20-36-22(39-37-20)14-6-15(23(26,27)28)8-16(7-14)24(29,30)31/h3-4,6-9,12H,5,11H2,1-2H3
InChIKeyFKAUXSBXRKIBKD-UHFFFAOYSA-N
XLogP7.87
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile
CID 24985968
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
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
2-cyclopropyl-1-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620722
3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid
CID 90048622
1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984303
1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984146
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984142

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile (CID 86620677) is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile is CC(C)Cc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is FKAUXSBXRKIBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9N4O/c1-12(2)5-17-9-18-19(4-3-13(10-35)21(18)25(32,33)34)38(17)11-20-36-22(39-37-20)14-6-15(23(26,27)28)8-16(7-14)24(29,30)31/h3-4,6-9,12H,5,11H2,1-2H3.
What are the key properties of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 560.42 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 86620677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).