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ED8

Summary
Name:5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
Formula:C26 H25 F3 N4 O3 S
Formal charge:0
Formula weight:530.562 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
OpenEye OEToolkits1.7.05-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccccc1COc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N
SMILES_CANONICALCACTVS3.370CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2
SMILESCACTVS3.370CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2
SMILES_CANONICALOpenEye OEToolkits1.7.0CN1CCC(CC1)Oc2ccc3c(c2)n(cn3)c4cc(c(s4)C(=O)N)OCc5ccccc5C(F)(F)F
SMILESOpenEye OEToolkits1.7.0CN1CCC(CC1)Oc2ccc3c(c2)n(cn3)c4cc(c(s4)C(=O)N)OCc5ccccc5C(F)(F)F
InChIInChI1.03InChI=1S/C26H25F3N4O3S/c1-32-10-8-17(9-11-32)36-18-6-7-20-21(12-18)33(15-31-20)23-13-22(24(37-23)25(30)34)35-14-16-4-2-3-5-19(16)26(27,28)29/h2-7,12-13,15,17H,8-11,14H2,1H3,(H2,30,34)
InChIKeyInChI1.03FNHUNERGHGEZMB-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

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