Basic information
- Standard SMILES
C=C1CCN([C@H](C)[C@@](Cn2cncn2)(OS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2F)CC1- InChIKey
HDVZCDHMTYPLDN-CJFMBICVSA-N- Molecular formula
- C25H28F2N4O3S
- Average molar mass
- 502.6 g/mol
- Monoisotopic mass
- 502.18501827
Names & identifiers
- Preferred name
- (2R, 3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidino)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol p-toluenesulfonate
- IUPAC
- [(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL8665195HDVZCDHMTYPLDN-CJFMBICVSA-N(2R, 3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidino)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol p-toluenesulfonate(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidine-1-yl)-1-(1H-1,2,4-triazole-1-yl)butane-2-ol p-toluenesulfonate(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidino)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol p-toluenesulfonate
Database identifiers
- PubChem CID
- 88342129
- Nikkaji
- J3.064.258I
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 85.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 823
Related reactions
5 records
Compound notes
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