4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C23H20F6N4O — CID 87628456

IUPAC4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)c1ccc(-c2noc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H20F6N4O/c1-21(2,3)16-7-4-14(5-8-16)20-31-19(34-32-20)12-33(13-22(24,25)26)17-9-6-15(11-30)18(10-17)23(27,28)29/h4-10H,12-13H2,1-3H3
InChIKeyOWLVWDPBRHSPQQ-UHFFFAOYSA-N
MW482.43 g/mol
LogP6.49
Rot. Bonds5

About 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87628456) has the molecular formula C23H20F6N4O and a molecular weight of 482.43 g/mol. Its IUPAC name is 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID87628456
Molecular FormulaC23H20F6N4O
Molecular Weight482.43 g/mol
Exact Mass482.15
IUPAC Name4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)c1ccc(-c2noc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H20F6N4O/c1-21(2,3)16-7-4-14(5-8-16)20-31-19(34-32-20)12-33(13-22(24,25)26)17-9-6-15(11-30)18(10-17)23(27,28)29/h4-10H,12-13H2,1-3H3
InChIKeyOWLVWDPBRHSPQQ-UHFFFAOYSA-N
XLogP6.49
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile 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

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12000705
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea
CID 87628055
4-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 86632212
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 143366990
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[(2,3-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001412
4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627116

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87628456) is 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)c1ccc(-c2noc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OWLVWDPBRHSPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O/c1-21(2,3)16-7-4-14(5-8-16)20-31-19(34-32-20)12-33(13-22(24,25)26)17-9-6-15(11-30)18(10-17)23(27,28)29/h4-10H,12-13H2,1-3H3.
What are the key properties of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 482.43 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87628456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).