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Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)C(=O)C1- InChIKey
OEKBEJSMEPGMFD-UHFFFAOYSA-N- Molecular formula
- C29H30ClF4N7O3
- Average molar mass
- 636 g/mol
- Monoisotopic mass
- 635.2034782
Names & identifiers
- Preferred name
- 4-{4-(3-Chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3-oxo-piperazine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-3-oxopiperazine-1-carboxylate
Names & synonyms
4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3-oxo-piperazine-1-carboxylic acid tert-butyl esterSCHEMBL3878913
Database identifiers
- PubChem CID
- 57761145
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 95 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
1 records
Compound notes
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