2,3-bis(oxidanyl)-2,3-bis(phenylcarbonyl)butanedioic acid; N-[methylsulfonyl(piperidin-4-yl)methyl]-N-propyl-1-[4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]propan-2-amine; hydrate

Systemtic Name: 2,3-bis(oxidanyl)-2,3-bis(phenylcarbonyl)butanedioic acid; N-[methylsulfonyl(piperidin-4-yl)methyl]-N-propyl-1-[4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]propan-2-amine; hydrate Openeye Name: 2,3-dibenzoyl-2,3-dihydroxy-butanedioic acid; N-[methylsulfonyl(4-piperidyl)methyl]-N-propyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine; hydrate CAS Name: 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid; N-[methylsulfonyl(4-piperidinyl)methyl]-N-propyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]-2-propanamine; hydrate IUPAC Name: 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid; N-[methylsulfonyl(piperidin-4-yl)methyl]-N-propyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine; hydrate Traditional Name: 2,3-dibenzoyl-2,3-dihydroxy-succinic acid; [mesyl(4-piperidyl)methyl]-[1-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-propyl-amine; hydrate Formula: C39H49F3N2O12S MolecularWeight: 826.87277

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(C(C)CC1=CC=C(C=C1)OCC(F)(F)F)C(C2CCNCC2)S(=O)(=O)C.C1=CC=C(C=C1)C(=O)C(C(=O)O)(C(C(=O)C2=CC=CC=C2)(C(=O)O)O)O.O

Isomeric SMILES

CCCN(C(C)CC1=CC=C(C=C1)OCC(F)(F)F)C(C2CCNCC2)S(=O)(=O)C.C1=CC=C(C=C1)C(=O)C(C(=O)O)(C(C(=O)C2=CC=CC=C2)(C(=O)O)O)O.O

InChI

InChI=1S/C21H33F3N2O3S.C18H14O8.H2O/c1-4-13-26(20(30(3,27)28)18-9-11-25-12-10-18)16(2)14-17-5-7-19(8-6-17)29-15-21(22,23)24;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;/h5-8,16,18,20,25H,4,9-15H2,1-3H3;1-10,25-26H,(H,21,22)(H,23,24);1H2