(5-nitro-2-propan-2-ylsulfanyl-phenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

Systemtic Name: (5-nitro-2-propan-2-ylsulfanyl-phenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone Openeye Name: (2-isopropylsulfanyl-5-nitro-phenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone CAS Name: [5-nitro-2-(propan-2-ylthio)phenyl]-[4-[4-(trifluoromethyl)phenyl]-1-piperazinyl]methanone IUPAC Name: (5-nitro-2-propan-2-ylsulfanylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone Traditional Name: [2-(isopropylthio)-5-nitro-phenyl]-[4-[4-(trifluoromethyl)phenyl]piperazino]methanone Formula: C21H22F3N3O3S MolecularWeight: 453.47789

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

CC(C)SC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H22F3N3O3S/c1-14(2)31-19-8-7-17(27(29)30)13-18(19)20(28)26-11-9-25(10-12-26)16-5-3-15(4-6-16)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3