Basic information
- Standard SMILES
CCOc1cc(C(C)(C)C#N)c(Cl)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)c2c(C)noc2C)CC1- InChIKey
BTNURLBBHJWAFK-SZAHLOSFSA-N- Molecular formula
- C38H37Cl3N6O4
- Average molar mass
- 748.1 g/mol
Names & identifiers
- Preferred name
- 2-(4-{(4S,5R)-4,5-Bis-(4-chloro-phenyl)-1-[4-(3,5-dimethyl-isoxazole-4-carbonyl)-piperazine-1-carbonyl]-4,5-dihydro-1H-imidazol-2-yl}-2-chloro-5-ethoxy-phenyl)-2-methyl-propionitrile
- IUPAC
- 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-2-chloro-5-ethoxyphenyl]-2-methylpropanenitrile
Names & synonyms
SCHEMBL1386208BTNURLBBHJWAFK-SZAHLOSFSA-N2-(4-{(4S,5R)-4,5-Bis-(4-chloro-phenyl)-1-[4-(3,5-dimethyl-isoxazole-4-carbonyl)-piperazine-1-carbonyl]-4,5-dihydro-1H-imidazol-2-yl}-2-chloro-5-ethoxy-phenyl)-2-methyl-propionitrile
Database identifiers
- PubChem CID
- 11520552
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,320
Related reactions
1 records
Compound notes
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