Bitopertin
[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
Molecular Identity
Bitopertin
[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID: 24946690
2D Structure
Properties
C21H20F7N3O4S
Molecular Formula
543.50
Molecular Weight
g/mol
543.1063
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
88.2
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
13
H-Bond Acceptors
872
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)FIsomeric SMILES
SMILES: C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)FSynonyms(20)
Bitopertin845614-11-1PaliflutineDISC-1459RG-1678RO4917838RO-4917838BitopertinaBitopertineQ8L6AN59YYR-1678RO-4917939DTXSID80233556(4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-methylsulfonyl-2-(((S)-2,2,2-trifluoro-1-methylethyl)oxy)phenyl)methanone(S)-(4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone
Data from PubChem (NCBI)
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