Basic information
- Standard SMILES
COc1ccc(C(=C(F)F)C(F)(F)F)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1- InChIKey
ATOSDRGWPAXLDC-REWPJTCUSA-N- Molecular formula
- C27H31F5N2O3
- Average molar mass
- 526.5 g/mol
- Monoisotopic mass
- 526.22548367
Names & identifiers
- Preferred name
- (2S,3S)-1-tert-Butoxycarbonyl-3-[5-[2,2-difluoro-1-(trifluoromethyl)ethenyl]-2-methoxybenzyl]amino-2-phenylpiperidine
- IUPAC
- tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
Names & synonyms
(2S,3S)-1-tert-Butoxycarbonyl-3-[5-[2,2-difluoro-1-(trifluoromethyl)ethenyl]-2-methoxybenzyl]amino-2-phenylpiperidineSCHEMBL7137212(2S, 3S)-1-tert-Butoxycarbonyl-3-[5-[2,2-difluoro-1-(trifluoromethyl)ethenyl]-2-methoxybenzyl]amino-2-phenylpiperidine
Database identifiers
- PubChem CID
- 70001040
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 788
Related reactions
4 records
Compound notes
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