TAA

[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER

Created: 1999-09-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count4
Bond Count59
Aromatic Bond Count12
2D diagram of TAA
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Chemical Component Summary

Name[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER
Systematic Name (OpenEye OEToolkits)[(1R,2R)-2-[(2,2-dichloro-1-hydroxy-ethyl)amino]-3-hydroxy-1-(4-nitrophenyl)propoxy]-[[4-(2,2,2-trifluoroethanoylamino)phenyl]methyl]phosphinic acid
FormulaC20 H21 Cl2 F3 N3 O8 P
Molecular Weight590.271
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(O)C(Cl)Cl)CO)O
SMILESCACTVS3.341OC[CH](N[CH](O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F
Canonical SMILESCACTVS3.341 OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O[P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1C[P@](=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F
InChIInChI1.03 InChI=1S/C20H21Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-18,27,29-30H,9-10H2,(H,26,31)(H,34,35)/t15-,16-,18+/m1/s1
InChIKeyInChI1.03 PXDSVFRUDNCBRZ-NUJGCVRESA-N

Related Resource References

Resource NameReference
PubChem 49867723