LB8

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Summary

Name:~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
Formula:C29 H32 F3 N5 O3
Formal charge:0
Molecular weight:555.591 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H32F3N5O3/c1-18-12-14-20(27(39)35-23(26(33)38)15-13-19-8-4-2-5-9-19)16-24(18)36-28(40)22-17-34-37(25(22)29(30,31)32)21-10-6-3-7-11-21/h3,6-7,10-12,14,16-17,19,23H,2,4-5,8-9,13,15H2,1H3,(H2,33,38)(H,35,39)(H,36,40)/t23-/m0/s1
InChIKeyInChI1.03ARAZWGAZTSHNHP-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O
SMILESCACTVS3.385Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[CH](CCC4CCCCC4)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)NC(CCC4CCCCC4)C(=O)N