Bitopertin (R enantiomer)
Basic information
- CAS
845614-12-2- Standard SMILES
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F- InChIKey
YUUGYIUSCYNSQR-GFCCVEGCSA-N- Molecular formula
- C21H20F7N3O4S
- Average molar mass
- 543.5 g/mol
- Monoisotopic mass
- 543.10627444
Names & identifiers
- Preferred name
- Bitopertin (R enantiomer)
- IUPAC
- [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
- English name
- RO4917838 (R enantioMer)
- Molecular formula
- C21H20F7N3O4S
- Molecular weight
- 543.46
Names & synonyms
Bitopertin (R enantiomer)845614-12-2Bitopertin R-Enantiomer1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methanesulfonyl-2-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzoyl)piperazineorb1710249DTXSID50676592YUUGYIUSCYNSQR-GFCCVEGCSA-N(R)-(4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-((1,1,1-trifluoropropan-2-yl)oxy)phenyl)methanoneVIB61412HY-10809AAKOS030526919CS-1261
Show more names
RG1678 (R enantioMer)RG 1678 (R enantioMer)RG-1678 (R enantioMer)RO4917838 (R enantioMer)RG1678 (R ENANTIOMER)RG 1678 (R ENANTIOMER)RG-1678 (R ENANTIOMER)RO4917838 (R ENANTIOMER)[4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanoneMethanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl]-
NCGC00378852-01[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanoneDA-51211T10552{4-[3-Fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}[5-(methanesulfonyl)-2-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}phenyl]methanone
Database identifiers
- CAS
845614-12-2- PubChem CID
- 46837366
- DTXSID
DTXSID50676592
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 872
Experimental & physicochemical properties
LogP3.49
Physicochemical properties
- Boiling point
- 635.1 · 635.1±55.0 °C(Predicted)
- Density
- 1.444 · 1.444±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 3.57 · 3.57±0.39(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
UsesBitopertin R enantiomer (RG1678 R enantiomer; RO4917838 R enantiomer) is the R-enantiomer of Bitopertin. Bitopertin is a potent, noncompetitive glycine reuptake inhibitor, inhibits glycine uptake at human GlyT1 with a concentration exhibiting IC50 of 25 nM.
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