4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile
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Basic information
- CAS
243982-58-3- Standard SMILES
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1- InChIKey
IWFSHKKFDSWNLZ-BWACUDIHSA-N- Molecular formula
- C18H20F3N3O3
- Average molar mass
- 383.4 g/mol
- Monoisotopic mass
- 383.14567599
Names & identifiers
- Preferred name
- 4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile
- IUPAC
- 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
- English name
- PDHK inhibitor
- Molecular formula
- C18H20F3N3O3
- Molecular weight
- 383.36
Names & synonyms
4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile4-(((2R,5S)-2,5-DIMETHYL-4-((2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL)PIPERAZIN-1-YL)CARBONYL)BENZONITRILE4-((2R,5S)-2,5-dimethyl-4-((2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carbonyl)benzonitrileRefChem:508532CHEMBL316388TF14-((2R,5S)-2,5-Dimethyl-4-((R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carbonyl)benzonitrile2bu5SCHEMBL23752605IWFSHKKFDSWNLZ-BWACUDIHSA-NBDBM50236533
Show more names
Nov 3rPDHK inhibitorBenzonitrile, 4-[[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]-1-piperazinyl]carbonyl]-
DB08608PD004284NS00069628Q27097807
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 84.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 637
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.5
Physicochemical properties
- Boiling point
- 560.2 · 560.2±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 11.19 · 11.19±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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