1-[2-azanyl-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoranyl-pyrrolidine-2-carbonitrile; 4-methylbenzenesulfonic acid

Systemtic Name: 1-[2-azanyl-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoranyl-pyrrolidine-2-carbonitrile; 4-methylbenzenesulfonic acid Openeye Name: 1-[2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoro-pyrrolidine-2-carbonitrile; 4-methylbenzenesulfonic acid CAS Name: 1-[2-amino-3,3-bis(4-fluorophenyl)-1-oxopropyl]-4-fluoro-2-pyrrolidinecarbonitrile; 4-methylbenzenesulfonic acid IUPAC Name: 1-[2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile; 4-methylbenzenesulfonic acid Traditional Name: 1-[2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoro-pyrrolidine-2-carbonitrile; tosylic acid Formula: C27H26F3N3O4S MolecularWeight: 545.57325

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(CN(C1C#N)C(=O)C(C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(CN(C1C#N)C(=O)C(C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F

InChI

InChI=1S/C20H18F3N3O.C7H8O3S/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,16-19H,9,11,25H2;2-5H,1H3,(H,8,9,10)