Basic information
- Standard SMILES
C[C@@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@]1(CC(=O)O)C(=O)NC1CCNCC1- InChIKey
IRRXYTIQMSBDGL-XCLFUZPHSA-N- Molecular formula
- C21H27ClF3N3O3
- Average molar mass
- 461.9 g/mol
- Monoisotopic mass
- 461.1693039
Names & identifiers
- Preferred name
- 2-[(3R*,4S*)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-3-[(piperidin-4-yl)carbamoyl]pyrrolidin-3-yl]acetic acid
- IUPAC
- 2-[(3R,4S)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(piperidin-4-ylcarbamoyl)pyrrolidin-3-yl]acetic acid
Names & synonyms
SCHEMBL14761039IRRXYTIQMSBDGL-XCLFUZPHSA-N2-[(3R*,4S*)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-3-[(piperidin-4-yl)carbamoyl]pyrrolidin-3-yl]acetic acid
Database identifiers
- PubChem CID
- 71293754
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 660
Related reactions
4 records
Compound notes
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