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Basic information
- Standard SMILES
Cc1cc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCC[C@@H]2NCc1cc(F)cc(C(F)(F)F)c1- InChIKey
PJUKABMSXQOHRG-FQEVSTJZSA-N- Molecular formula
- C25H27F7N2O2
- Average molar mass
- 520.5 g/mol
Names & identifiers
- Preferred name
- (S)-5-(3-fluoro-5-trifluoromethyl-benzylamino)-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (5S)-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
Names & synonyms
(S)-5-(3-fluoro-5-trifluoromethyl-benzylamino)-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid tert-butyl esterSCHEMBL2479914
Database identifiers
- PubChem CID
- 59432467
Properties
Computed structural propertiesFilling in
- XLogP
- 6.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 752
Related reactions
1 records
Compound notes
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