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KCD

Summary
Name:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Formula:C20 H24 F2 N2 O3
Formal charge:0
Formula weight:378.413 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
OpenEye OEToolkits2.0.67-[bis(fluoranyl)methoxy]-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]quinoline-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
InChIInChI1.03InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
InChIKeyInChI1.03YRWMWDLEUYLURJ-SHTZXODSSA-N
SMILES_CANONICALCACTVS3.385CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2
SMILESCACTVS3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O
SMILESOpenEye OEToolkits2.0.6CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O

223532

PDB entries from 2024-08-07

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