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

C16H15F6N5O — CID 87627033

IUPAC4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)Cc1nc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)no1
InChIInChI=1S/C16H15F6N5O/c1-26(2)8-14-24-13(25-28-14)7-27(9-15(17,18)19)11-4-3-10(6-23)12(5-11)16(20,21)22/h3-5H,7-9H2,1-2H3
InChIKeyLFAKVCLNTOCWOK-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.59
Rot. Bonds6

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

4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87627033) has the molecular formula C16H15F6N5O and a molecular weight of 407.32 g/mol. Its IUPAC name is 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID87627033
Molecular FormulaC16H15F6N5O
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)Cc1nc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)no1
InChIInChI=1S/C16H15F6N5O/c1-26(2)8-14-24-13(25-28-14)7-27(9-15(17,18)19)11-4-3-10(6-23)12(5-11)16(20,21)22/h3-5H,7-9H2,1-2H3
InChIKeyLFAKVCLNTOCWOK-UHFFFAOYSA-N
XLogP3.59
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-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

[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea
CID 87628055
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628080
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628456
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)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
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-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
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-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87627033) is 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CN(C)Cc1nc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LFAKVCLNTOCWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N5O/c1-26(2)8-14-24-13(25-28-14)7-27(9-15(17,18)19)11-4-3-10(6-23)12(5-11)16(20,21)22/h3-5H,7-9H2,1-2H3.
What are the key properties of 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 407.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87627033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).