FS9

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Summary

Name:1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
Formula:C18 H17 F3 N6 O
Formal charge:0
Molecular weight:390.362 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
OpenEye OEToolkits1.7.61-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1)NC(=O)C4CCN(c3ncnc2c3ncn2)CC4
InChIInChI1.03InChI=1S/C18H17F3N6O/c19-18(20,21)12-2-1-3-13(8-12)26-17(28)11-4-6-27(7-5-11)16-14-15(23-9-22-14)24-10-25-16/h1-3,8-11H,4-7H2,(H,26,28)(H,22,23,24,25)
InChIKeyInChI1.03RSRHDIYCQIWTON-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
SMILESCACTVS3.385FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F
169117
PDB entries from 2020-09-23