Basic information
- Standard SMILES
C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1- InChIKey
KQRDIJJCEPLGDK-LBPRGKRZSA-N- Molecular formula
- C21H16ClFN2O4
- Average molar mass
- 414.8 g/mol
- Monoisotopic mass
- 414.0782629
Names & identifiers
- Preferred name
- 4-[(1S)-1-({[5-Chloro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
- IUPAC
- 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
Names & synonyms
CHEMBL4096216SCHEMBL691399KQRDIJJCEPLGDK-LBPRGKRZSA-NBDBM502325434-[(1S)-1-({[5-CHLORO-2-(4-FLUOROPHENOXY)PYRIDIN-3-YL]CARBONYL}AMINO)ETHYL]BENZOIC ACID
Database identifiers
- PubChem CID
- 11683088
- ChEMBL
CHEMBL4096216
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 88.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 565
Related reactions
9 records
Compound notes
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