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Basic information
- Standard SMILES
COC(=O)c1cc(F)c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F- InChIKey
CZUGZJXOLLGMLM-LJQIRTBHSA-N- Molecular formula
- C31H27Cl2F4N3O3
- Average molar mass
- 636.5 g/mol
- Monoisotopic mass
- 635.1365598
Names & identifiers
- Preferred name
- methyl 4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-2,5-difluorobenzoate
- IUPAC
- methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2,5-difluorobenzoate
Names & synonyms
SCHEMBL2332997CZUGZJXOLLGMLM-LJQIRTBHSA-N4-{[(2R,3S,4R,5S)-4-(4-Chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-2,5-difluoro-benzoic acid methyl estermethyl 4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-2,5-difluorobenzoate
Database identifiers
- PubChem CID
- 53357230
Properties
Computed structural propertiesFilling in
- XLogP
- 7.1
- Topological polar surface area
- 91.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
2 records
Compound notes
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