0M1

N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide

Created:2012-11-08
Last modified:  2013-02-22

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count2
Bond Count44
Aromatic Bond Count6
2D diagram of 0M1

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Chemical Component Summary

NameN-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
Systematic Name (OpenEye OEToolkits)N-[[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N'-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
FormulaC15 H19 Cl F N3 O4
Molecular Weight359.78
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC2OC(OC2CN)(C)C
SMILESCACTVS3.370CC1(C)O[CH](CN)[CH](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
SMILESOpenEye OEToolkits1.7.6CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
Canonical SMILESCACTVS3.370 CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
Canonical SMILESOpenEye OEToolkits1.7.6 CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
InChIInChI1.03 InChI=1S/C15H19ClFN3O4/c1-15(2)23-11(6-18)12(24-15)7-19-13(21)14(22)20-8-3-4-9(16)10(17)5-8/h3-5,11-12H,6-7,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,12-/m0/s1
InChIKeyInChI1.03 KUDYRECLZBUMDK-RYUDHWBXSA-N

Related Resource References

Resource NameReference
PubChem 46198837
ChEMBL CHEMBL1645270