Basic information
- Standard SMILES
C[C@H]1CN(Cc2cccc(-c3cc(CN)ccc3F)c2)CCN1C(=O)OCc1ccccc1- InChIKey
IRJMSCDTFKHANV-FQEVSTJZSA-N- Molecular formula
- C27H30FN3O2
- Average molar mass
- 447.5 g/mol
Names & identifiers
- Preferred name
- Phenylmethyl (2S)-4-{[5'-(aminomethyl)-2'-fluoro-3-biphenylyl]methyl}-2-methyl-1-piperazinecarboxylate
- IUPAC
- benzyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
Names & synonyms
SCHEMBL1631551IRJMSCDTFKHANV-FQEVSTJZSA-NPhenylmethyl (2S)-4-{[5'-(aminomethyl)-2'-fluoro-3-biphenylyl]methyl}-2-methyl-1-piperazinecarboxylate
Database identifiers
- PubChem CID
- 57730446
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 58.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 614
Related reactions
3 records
Compound notes
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