S86

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide

Created:2022-12-14
Last modified:  2023-08-02

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count58
Aromatic Bond Count17
2D diagram of S86
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Chemical Component Summary

Name~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
FormulaC24 H22 Cl F2 N3 O2 S
Molecular Weight489.965
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc4)c2
SMILESOpenEye OEToolkits3.1.0.0c1cc(cc(c1)NC(=O)C2(CCC(CC2)(F)F)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
Canonical SMILESCACTVS3.385 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc4)c2
Canonical SMILESOpenEye OEToolkits3.1.0.0 [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)(F)F)Oc4ccc(cc4)Cl)\N
InChIInChI1.06 InChI=1S/C24H22ClF2N3O2S/c25-17-4-6-19(7-5-17)32-23(8-10-24(26,27)11-9-23)22(31)30-18-3-1-2-15(12-18)16-13-20(21(28)29)33-14-16/h1-7,12-14H,8-11H2,(H3,28,29)(H,30,31)
InChIKeyInChI1.06 FYKCFYLMPNUFDD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168433022