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UAF

Summary
Name:N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
Formula:C16 H14 F3 N3 S
Formal charge:0
Formula weight:337.363 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
OpenEye OEToolkits2.0.7~{N}-methyl-~{N}-phenyl-2-[3-(trifluoromethyl)-1~{H}-cyclopenta[c]pyrazol-2-yl]ethanethioamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N(C)c1ccccc1
InChIInChI1.06InChI=1S/C16H14F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-9,20H,10H2,1H3
InChIKeyInChI1.06HKIQFXYWIJQJAT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3
SMILESCACTVS3.385CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C(F)(F)F

221051

PDB entries from 2024-06-12

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