Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCC(C#Cc2cc(-c3ccc(C#N)cc3F)ncc2Cl)CC1- InChIKey
WSHFBKFSZPQUPB-UHFFFAOYSA-N- Molecular formula
- C24H23ClFN3O2
- Average molar mass
- 439.9 g/mol
- Monoisotopic mass
- 439.1462828
Names & identifiers
- Preferred name
- 4-[5-Chloro-2-(4-cyano-2-fluoro-phenyl)-pyridin-4-ylethynyl]-piperidine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 4-[2-[5-chloro-2-(4-cyano-2-fluorophenyl)-4-pyridinyl]ethynyl]piperidine-1-carboxylate
Names & synonyms
SCHEMBL15207183WSHFBKFSZPQUPB-UHFFFAOYSA-N4-[5-Chloro-2-(4-cyano-2-fluoro-phenyl)-pyridin-4-ylethynyl]-piperidine-1-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 86694573
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 66.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 753
Related reactions
1 records
Compound notes
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