1-(2,5-Difluoro-benzyl)-3-[4-(4-{[(2S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-urea
Basic information
- Standard SMILES
O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1- InChIKey
QAKKTLZWZARYJA-VWLOTQADSA-N- Molecular formula
- C29H34F2N4O6S
- Average molar mass
- 604.7 g/mol
Names & identifiers
- Preferred name
- 1-(2,5-Difluoro-benzyl)-3-[4-(4-{[(2S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-urea
- IUPAC
- 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
Names & synonyms
CHEMBL100057SCHEMBL7136240QAKKTLZWZARYJA-VWLOTQADSA-NBDBM501191731-(2,5-Difluoro-benzyl)-3-[4-(4-{[(2S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-urea1-(2,5-Difluoro-benzyl)-3-[4-(4-{[(S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-urea
Database identifiers
- PubChem CID
- 10145482
- ChEMBL
CHEMBL100057- Nikkaji
- J1.806.366B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 920
Related reactions
1 records
Compound notes
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