MLJ

~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

Created: 2016-06-01
Last modified:  2016-10-12

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count52
Aromatic Bond Count12
2D diagram of MLJ
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Chemical Component Summary

Name~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
FormulaC21 H21 F3 N2 O3
Molecular Weight406.398
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CCCc3ccccc23
SMILESOpenEye OEToolkits2.0.5c1ccc2c(c1)CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc23
Canonical SMILESOpenEye OEToolkits2.0.5 c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F
InChIInChI1.03 InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
InChIKeyInChI1.03 SGNRHEDBLPGDDC-GOSISDBHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3184132
PubChem 71768304
ChEMBL CHEMBL3184132