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

C21H9ClF8N4O — CID 24985968

IUPAC1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(cc(C(F)F)n2Cc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1Cl
InChIInChI=1S/C21H9ClF8N4O/c22-17-9(7-31)1-2-14-13(17)6-15(18(23)24)34(14)8-16-32-19(35-33-16)10-3-11(20(25,26)27)5-12(4-10)21(28,29)30/h1-6,18H,8H2
InChIKeySQZSJIMAOCGHBW-UHFFFAOYSA-N
MW520.77 g/mol
LogP7.24
Rot. Bonds4

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

1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile (PubChem CID 24985968) has the molecular formula C21H9ClF8N4O and a molecular weight of 520.77 g/mol. Its IUPAC name is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile
PubChem CID24985968
Molecular FormulaC21H9ClF8N4O
Molecular Weight520.77 g/mol
Exact Mass520.03
IUPAC Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(cc(C(F)F)n2Cc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1Cl
InChIInChI=1S/C21H9ClF8N4O/c22-17-9(7-31)1-2-14-13(17)6-15(18(23)24)34(14)8-16-32-19(35-33-16)10-3-11(20(25,26)27)5-12(4-10)21(28,29)30/h1-6,18H,8H2
InChIKeySQZSJIMAOCGHBW-UHFFFAOYSA-N
XLogP7.24
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)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

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
4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile
CID 24985631
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
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-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-methyl-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
CID 87386905
4-chloro-1-[[5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-propylindole-5-carbonitrile
CID 58543314
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984142
2-cyclopropyl-1-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620722
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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile (CID 24985968) is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile is N#Cc1ccc2c(cc(C(F)F)n2Cc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1Cl.
What is the InChIKey of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile?
The InChIKey is SQZSJIMAOCGHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9ClF8N4O/c22-17-9(7-31)1-2-14-13(17)6-15(18(23)24)34(14)8-16-32-19(35-33-16)10-3-11(20(25,26)27)5-12(4-10)21(28,29)30/h1-6,18H,8H2.
What are the key properties of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile?
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile has a molecular weight of 520.77 g/mol, XLogP of 7.24, 4 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]-4-chloro-2-(difluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 24985968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).