9V8

[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

Created: 2017-07-17
Last modified:  2018-01-03

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count60
Aromatic Bond Count16
2D diagram of 9V8
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Chemical Component Summary

Name[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
Systematic Name (OpenEye OEToolkits)[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
FormulaC23 H19 F6 N5 O3
Molecular Weight527.419
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385FC(F)(F)c1cc(COC(=O)N2C[CH]3C(CNC(=O)c4ccc5[nH]nnc5c4)[CH]3C2)cc(c1)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1C(=O)NCC3C4C3CN(C4)C(=O)OCc5cc(cc(c5)C(F)(F)F)C(F)(F)F)nn[nH]2
Canonical SMILESCACTVS3.385 FC(F)(F)c1cc(COC(=O)N2C[C@H]3C(CNC(=O)c4ccc5[nH]nnc5c4)[C@H]3C2)cc(c1)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc2c(cc1C(=O)NCC3[C@H]4[C@@H]3CN(C4)C(=O)OCc5cc(cc(c5)C(F)(F)F)C(F)(F)F)nn[nH]2
InChIInChI1.03 InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+
InChIKeyInChI1.03 ZDOBSAPHUUUOHX-OSYLJGHBSA-N