2-[4-[[(3S)-3-propoxypiperidin-1-ium-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate

Systemtic Name: 2-[4-[[(3S)-3-propoxypiperidin-1-ium-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Openeye Name: 2-[4-[[(3S)-3-propoxypiperidin-1-ium-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate CAS Name: 2-[4-[[(3S)-3-propoxy-1-piperidin-1-iumyl]methyl]phenyl]-6-(trifluoromethyl)-4-pyrimidinolate IUPAC Name: 2-[4-[[(3S)-3-propoxypiperidin-1-ium-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Traditional Name: 2-[4-[[(3S)-3-propoxypiperidin-1-ium-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Formula: C20H24F3N3O2 MolecularWeight: 395.41867

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1CCC[NH+](C1)CC2=CC=C(C=C2)C3=NC(=CC(=N3)[O-])C(F)(F)F

Isomeric SMILES

CCCO[C@H]1CCC[NH+](C1)CC2=CC=C(C=C2)C3=NC(=CC(=N3)[O-])C(F)(F)F

InChI

InChI=1S/C20H24F3N3O2/c1-2-10-28-16-4-3-9-26(13-16)12-14-5-7-15(8-6-14)19-24-17(20(21,22)23)11-18(27)25-19/h5-8,11,16H,2-4,9-10,12-13H2,1H3,(H,24,25,27)/t16-/m0/s1