(2-nitro-5-phenylsulfanyl-4-piperidin-1-yl-phenyl)-piperazin-4-ium-1-yl-methanone; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: (2-nitro-5-phenylsulfanyl-4-piperidin-1-yl-phenyl)-piperazin-4-ium-1-yl-methanone; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [2-nitro-5-phenylsulfanyl-4-(1-piperidyl)phenyl]-piperazin-4-ium-1-yl-methanone; 2,2,2-trifluoroacetate CAS Name: [2-nitro-5-(phenylthio)-4-(1-piperidinyl)phenyl]-(1-piperazin-4-iumyl)methanone; 2,2,2-trifluoroacetate IUPAC Name: (2-nitro-5-phenylsulfanyl-4-piperidin-1-ylphenyl)-piperazin-4-ium-1-ylmethanone; 2,2,2-trifluoroacetate Traditional Name: [2-nitro-5-(phenylthio)-4-piperidino-phenyl]-piperazin-4-ium-1-yl-methanone; 2,2,2-trifluoroacetate Formula: C24H27F3N4O5S MolecularWeight: 540.55519

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=C(C=C(C(=C2)[N+](=O)[O-])C(=O)N3CC[NH2+]CC3)SC4=CC=CC=C4.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1CCN(CC1)C2=C(C=C(C(=C2)[N+](=O)[O-])C(=O)N3CC[NH2+]CC3)SC4=CC=CC=C4.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C22H26N4O3S.C2HF3O2/c27-22(25-13-9-23-10-14-25)18-15-21(30-17-7-3-1-4-8-17)20(16-19(18)26(28)29)24-11-5-2-6-12-24;3-2(4,5)1(6)7/h1,3-4,7-8,15-16,23H,2,5-6,9-14H2;(H,6,7)