HSD Inhibitor 23
Basic information
- CAS
868604-75-5- Standard SMILES
CC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1- InChIKey
QTLNSFMROWVHJU-UHFFFAOYSA-N- Molecular formula
- C24H33F3N4O2
- Average molar mass
- 466.5 g/mol
- Monoisotopic mass
- 466.25556079
Names & identifiers
- Preferred name
- HSD Inhibitor 23
- IUPAC
- N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
- English name
- HSD Inhibitor 23
- Molecular formula
- C24H33F3N4O2
- Molecular weight
- 466.54
Names & synonyms
HSD Inhibitor 23868604-75-5CHEMBL424937N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanamideN-[(E)-5-hydroxy-2-adamantyl]-2-methyl-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamideSCHEMBL233462DTXSID80469772QTLNSFMROWVHJU-UHFFFAOYSA-NBDBM50202097N-(5-HYDROXYADAMANTAN-2-YL)-2-METHYL-2-{4-[5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]PIPERAZIN-1-YL}PROPANAMIDE1-Piperazineacetamide, N-(5-hydroxytricyclo[3.3.1.13,7]dec-2-yl)-α,α-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]-, stereoisomer
Database identifiers
- CAS
868604-75-5- PubChem CID
- 11634114
- DTXSID
DTXSID80469772- ChEMBL
CHEMBL424937
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 736
Physicochemical properties
- Boiling point
- 622.401 · 622.401±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.331 · 1.331±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- form
- White to off-white solid.
- pka
- 15.043 · 15.043±0.40(predicted)
Related reactions
4 records
Compound notes
Loading…