[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate

C132H126F27N15O45S9 — CID 172956130

About [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate (PubChem CID 172956130) has the molecular formula C132H126F27N15O45S9 and a molecular weight of 3444.07 g/mol. Its IUPAC name is [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate
• PubChem CID: 172956130
• Molecular Formula: C132H126F27N15O45S9
• Molecular Weight: 3444.07 g/mol
• Exact Mass: 3441.51
• IUPAC Name: [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate
• SMILES: C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1.C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c2=O)cc1.C/C(=N\OS(C)(=O)=O)c1ccc(Oc2cc(Oc3ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc3)cc(Oc3ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C63H72F6N6O18S3.C36H27F15N6O15S3.C33H27F6N3O12S3/c1-38(70-91-94(82,83)35-59-23-20-42(32-48(59)76)56(59,2)3)39-8-14-45(15-9-39)88-29-26-73-53(79)74(27-30-89-46-16-10-40(11-17-46)51(62(64,65)66)71-92-95(84,85)36-60-24-21-43(33-49(60)77)57(60,4)5)55(81)75(54(73)80)28-31-90-47-18-12-41(13-19-47)52(63(67,68)69)72-93-96(86,87)37-61-25-22-44(34-50(61)78)58(61,6)7;1-20(52-70-73(61,62)34(43,44)45)21-2-8-24(9-3-21)67-17-14-55-29(58)56(15-18-68-25-10-4-22(5-11-25)27(32(37,38)39)53-71-74(63,64)35(46,47)48)31(60)57(30(55)59)16-19-69-26-12-6-23(7-13-26)28(33(40,41)42)54-72-75(65,66)36(49,50)51;1-20(40-52-55(2,43)44)21-5-11-24(12-6-21)49-27-17-28(50-25-13-7-22(8-14-25)30(32(34,35)36)41-53-56(3,45)46)19-29(18-27)51-26-15-9-23(10-16-26)31(33(37,38)39)42-54-57(4,47)48/h8-19,42-44H,20-37H2,1-7H3;2-13H,14-19H2,1H3;5-19H,1-4H3/b70-38+,71-51-,72-52-;52-20+,53-27-,54-28-;40-20+,41-30-,42-31-
• InChIKey: JAYJWVGLRADFEW-MHSRBTOHSA-N
• XLogP: 20.40
• TPSA: 767.85 Ų
• H-Bond Acceptors: 60
• Rotatable Bonds: 63
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3444.07
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

The IUPAC name of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate (CID 172956130) is [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate.

What is the SMILES notation for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

The canonical SMILES for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate is C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2=O)cc1.C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)c2=O)cc1.C/C(=N\OS(C)(=O)=O)c1ccc(Oc2cc(Oc3ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc3)cc(Oc3ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

The InChIKey is JAYJWVGLRADFEW-MHSRBTOHSA-N. The full InChI is InChI=1S/C63H72F6N6O18S3.C36H27F15N6O15S3.C33H27F6N3O12S3/c1-38(70-91-94(82,83)35-59-23-20-42(32-48(59)76)56(59,2)3)39-8-14-45(15-9-39)88-29-26-73-53(79)74(27-30-89-46-16-10-40(11-17-46)51(62(64,65)66)71-92-95(84,85)36-60-24-21-43(33-49(60)77)57(60,4)5)55(81)75(54(73)80)28-31-90-47-18-12-41(13-19-47)52(63(67,68)69)72-93-96(86,87)37-61-25-22-44(34-50(61)78)58(61,6)7;1-20(52-70-73(61,62)34(43,44)45)21-2-8-24(9-3-21)67-17-14-55-29(58)56(15-18-68-25-10-4-22(5-11-25)27(32(37,38)39)53-71-74(63,64)35(46,47)48)31(60)57(30(55)59)16-19-69-26-12-6-23(7-13-26)28(33(40,41)42)54-72-75(65,66)36(49,50)51;1-20(40-52-55(2,43)44)21-5-11-24(12-6-21)49-27-17-28(50-25-13-7-22(8-14-25)30(32(34,35)36)41-53-56(3,45)46)19-29(18-27)51-26-15-9-23(10-16-26)31(33(37,38)39)42-54-57(4,47)48/h8-19,42-44H,20-37H2,1-7H3;2-13H,14-19H2,1H3;5-19H,1-4H3/b70-38+,71-51-,72-52-;52-20+,53-27-,54-28-;40-20+,41-30-,42-31-.

What are the key properties of [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate?

[(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate has a molecular weight of 3444.07 g/mol, XLogP of 20.40, 63 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[2-[3,5-bis[2-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(E)-1-[4-[3,5-bis[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenoxy]phenyl]ethylideneamino] methanesulfonate;[(E)-1-[4-[2-[2,4,6-trioxo-3,5-bis[2-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]ethyl]-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] trifluoromethanesulfonate is sourced from PubChem (CID 172956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).