Basic information
- Standard SMILES
O=C(CN1CCCC[C@H](NC(=C[N+](=O)[O-])Nc2ccc(OC(F)(F)F)cc2)C1=O)N1CCCC1- InChIKey
HFFQTZOJNSZDLW-KRWDZBQOSA-N- Molecular formula
- C21H26F3N5O5
- Average molar mass
- 485.5 g/mol
Names & identifiers
- Preferred name
- 1-[[(3S)-Hexahydro-3-[[2-nitro-1-[[4-(trifluoromethoxy)phenyl]amino]ethenyl]amino]-2-oxo-1H-azepin-1-yl]acetyl]pyrrolidine
- IUPAC
- (3S)-3-[[2-nitro-1-[4-(trifluoromethoxy)anilino]ethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
Names & synonyms
1-[[(3S)-Hexahydro-3-[[2-nitro-1-[[4-(trifluoromethoxy)phenyl]amino]ethenyl]amino]-2-oxo-1H-azepin-1-yl]acetyl]pyrrolidineSCHEMBL7241128
Database identifiers
- PubChem CID
- 70030574
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 759
Related reactions
1 records
Compound notes
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