Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

Y2V

Summary
Name:4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:C13 H16 F3 N3 O3
Formal charge:0
Formula weight:319.28 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OpenEye OEToolkits2.0.74-(5-methylfuran-2-yl)carbonyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O)CC2
InChIInChI1.03InChI=1S/C13H16F3N3O3/c1-9-2-3-10(22-9)11(20)18-4-6-19(7-5-18)12(21)17-8-13(14,15)16/h2-3H,4-8H2,1H3,(H,17,21)
InChIKeyInChI1.03RWJVYBNMCXCYMJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
SMILESCACTVS3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F

223790

數據於2024-08-14公開中

PDB statisticsPDBj update infoContact PDBjnumon