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

C15H13F6N5O — CID 89169407

IUPAC4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)c1nnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H13F6N5O/c1-25(2)13-24-23-12(27-13)7-26(8-14(16,17)18)10-4-3-9(6-22)11(5-10)15(19,20)21/h3-5H,7-8H2,1-2H3
InChIKeyRBYHTBZOUNMVGB-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.59
Rot. Bonds5

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

4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 89169407) has the molecular formula C15H13F6N5O and a molecular weight of 393.29 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID89169407
Molecular FormulaC15H13F6N5O
Molecular Weight393.29 g/mol
Exact Mass393.10
IUPAC Name4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)c1nnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H13F6N5O/c1-25(2)13-24-23-12(27-13)7-26(8-14(16,17)18)10-4-3-9(6-22)11(5-10)15(19,20)21/h3-5H,7-8H2,1-2H3
InChIKeyRBYHTBZOUNMVGB-UHFFFAOYSA-N
XLogP3.59
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627116
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
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]furan-3-carbonitrile
CID 12001689
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-[[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
4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001505

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 89169407) is 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CN(C)c1nnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1.
What is the InChIKey of 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RBYHTBZOUNMVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N5O/c1-25(2)13-24-23-12(27-13)7-26(8-14(16,17)18)10-4-3-9(6-22)11(5-10)15(19,20)21/h3-5H,7-8H2,1-2H3.
What are the key properties of 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 393.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89169407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).