374

(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone

Created: 2020-03-06
Last modified:  2021-01-13

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count56
Aromatic Bond Count12
2D diagram of 374
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Chemical Component Summary

Name(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
Systematic Name (OpenEye OEToolkits)(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
FormulaC22 H24 F2 N2 O4
Molecular Weight418.434
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(c(F)c1)C(=O)N2C[CH](C)N([CH](C)C2)C(=O)c3ccc(OC)cc3F
SMILESOpenEye OEToolkits2.0.7CC1CN(CC(N1C(=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC
Canonical SMILESCACTVS3.385 COc1ccc(c(F)c1)C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c3ccc(OC)cc3F
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1CN(C[C@H](N1C(=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC
InChIInChI1.03 InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyInChI1.03 AXEACVXVOQJBDU-ZIAGYGMSSA-N

Related Resource References

Resource NameReference
PubChem 99794612