2-[(3R*,4S*)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-3-[(piperidin-4-yl)carbamoyl]pyrrolidin-3-yl]acetic acid

HCID 71293754

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

Related reactions

4 records

Compound notes

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