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1L8

Summary
Name:8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:C23 H25 F4 N3 O3 S
Formal charge:0
Formula weight:499.522 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.018-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
OpenEye OEToolkits1.7.68-fluoranyl-N-[(2R)-1-oxidanylidene-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F
InChIInChI1.03InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
InChIKeyInChI1.03JCKGSPAAPQRPBW-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
SMILESCACTVS3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4

222415

건을2024-07-10부터공개중

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