JN2

3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide

Created: 2019-03-13
Last modified:  2019-04-10

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count5
Bond Count49
Aromatic Bond Count12
2D diagram of JN2
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Chemical Component Summary

Name3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
Systematic Name (OpenEye OEToolkits)3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
FormulaC19 H20 F N O6
Molecular Weight377.364
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)cc3)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c3ccc(cc3)F
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](NC(=O)c2cccc(c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3ccc(cc3)F
InChIInChI1.03 InChI=1S/C19H20FNO6/c20-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(26)21-19-17(25)16(24)15(23)14(9-22)27-19/h1-8,14-17,19,22-25H,9H2,(H,21,26)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyInChI1.03 ZNFXGMNTWYBCJQ-OGJJZOIMSA-N

Related Resource References

Resource NameReference
PubChem 137700797