Rac-4-{[(2r,3r,4r,5s)-3-(3-chloro-4-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-benzoic acid

HCID 59249294
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Basic information

Standard SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey
IMDUJFVEDXUUGF-MMGVRFDJSA-N
Molecular formula
C30H27Cl2F2N3O3
Average molar mass
586.5 g/mol
Monoisotopic mass
585.1397534

Names & identifiers

Preferred name
Rac-4-{[(2r,3r,4r,5s)-3-(3-chloro-4-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-benzoic acid
IUPAC
4-[[(2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid

Names & synonyms

SCHEMBL2151984IMDUJFVEDXUUGF-MMGVRFDJSA-Nrac-4-{[(2r,3r,4r,5s)-3-(3-chloro-4-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-benzoic acid

Database identifiers

PubChem CID
59249294

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
102 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
7
Heavy atoms
40

Related reactions

1 records
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Compound notes

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