N-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetamide Formula: C17H18F2N5O3+ MolecularWeight: 378.353326

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NC2=CC3=C(C=C2)OC(O3)(F)F)C4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NC2=CC3=C(C=C2)OC(O3)(F)F)C4=NC=CC=N4

InChI

InChI=1S/C17H17F2N5O3/c18-17(19)26-13-3-2-12(10-14(13)27-17)22-15(25)11-23-6-8-24(9-7-23)16-20-4-1-5-21-16/h1-5,10H,6-9,11H2,(H,22,25)/p+1