RYR

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide

Created:2022-12-09
Last modified:  2023-08-02

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count17
2D diagram of RYR

Chemical Component Summary

Name~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
FormulaC22 H20 F3 N3 O2 S
Molecular Weight447.473
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
SMILESOpenEye OEToolkits3.1.0.0CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)C(F)(F)F
Canonical SMILESCACTVS3.385 CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
Canonical SMILESOpenEye OEToolkits3.1.0.0 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)C(F)(F)F)/N
InChIInChI1.06 InChI=1S/C22H20F3N3O2S/c1-21(2,30-17-8-6-15(7-9-17)22(23,24)25)20(29)28-16-5-3-4-13(10-16)14-11-18(19(26)27)31-12-14/h3-12H,1-2H3,(H3,26,27)(H,28,29)
InChIKeyInChI1.06 OQVWICYACULMHT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168433010