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

C18H14F6N6O — CID 87627116

IUPAC4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(-c2nnc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)o2)n(C)n1
InChIInChI=1S/C18H14F6N6O/c1-10-5-14(29(2)28-10)16-27-26-15(31-16)8-30(9-17(19,20)21)12-4-3-11(7-25)13(6-12)18(22,23)24/h3-6H,8-9H2,1-2H3
InChIKeyNBNPNYOSGJQMBY-UHFFFAOYSA-N
MW444.34 g/mol
LogP4.24
Rot. Bonds5

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

4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87627116) has the molecular formula C18H14F6N6O and a molecular weight of 444.34 g/mol. Its IUPAC name is 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID87627116
Molecular FormulaC18H14F6N6O
Molecular Weight444.34 g/mol
Exact Mass444.11
IUPAC Name4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(-c2nnc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)o2)n(C)n1
InChIInChI=1S/C18H14F6N6O/c1-10-5-14(29(2)28-10)16-27-26-15(31-16)8-30(9-17(19,20)21)12-4-3-11(7-25)13(6-12)18(22,23)24/h3-6H,8-9H2,1-2H3
InChIKeyNBNPNYOSGJQMBY-UHFFFAOYSA-N
XLogP4.24
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 143366990
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628456
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 86632212
4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12000705

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87627116) is 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is Cc1cc(-c2nnc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)o2)n(C)n1.
What is the InChIKey of 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NBNPNYOSGJQMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N6O/c1-10-5-14(29(2)28-10)16-27-26-15(31-16)8-30(9-17(19,20)21)12-4-3-11(7-25)13(6-12)18(22,23)24/h3-6H,8-9H2,1-2H3.
What are the key properties of 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 444.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87627116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).