[(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate

C40H46F6N2O10S2 — CID 89419380

About [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate

[(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate (PubChem CID 89419380) has the molecular formula C40H46F6N2O10S2 and a molecular weight of 892.93 g/mol. Its IUPAC name is [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate
• PubChem CID: 89419380
• Molecular Formula: C40H46F6N2O10S2
• Molecular Weight: 892.93 g/mol
• Exact Mass: 892.25
• IUPAC Name: [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O/N=C(/c1ccc(OCCCOc3ccc(/C(CC45CCC(CC=O)C4C5(C)C)=N/OS(=O)(=O)C(F)(F)F)cc3)cc1)C(F)(F)F)C(=O)C2
• InChI: InChI=1S/C40H46F6N2O10S2/c1-35(2)28-15-18-38(35,32(50)22-28)24-59(51,52)57-48-34(39(41,42)43)27-8-12-30(13-9-27)56-21-5-20-55-29-10-6-25(7-11-29)31(47-58-60(53,54)40(44,45)46)23-37-17-14-26(16-19-49)33(37)36(37,3)4/h6-13,19,26,28,33H,5,14-18,20-24H2,1-4H3/b47-31+,48-34-
• InChIKey: VSILUWVXDRGKGY-MOTUDGPFSA-N
• XLogP: 8.14
• TPSA: 164.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.93
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate?

The IUPAC name of [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate (CID 89419380) is [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate.

What is the SMILES notation for [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate?

The canonical SMILES for [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)O/N=C(/c1ccc(OCCCOc3ccc(/C(CC45CCC(CC=O)C4C5(C)C)=N/OS(=O)(=O)C(F)(F)F)cc3)cc1)C(F)(F)F)C(=O)C2.

What is the InChIKey of [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate?

The InChIKey is VSILUWVXDRGKGY-MOTUDGPFSA-N. The full InChI is InChI=1S/C40H46F6N2O10S2/c1-35(2)28-15-18-38(35,32(50)22-28)24-59(51,52)57-48-34(39(41,42)43)27-8-12-30(13-9-27)56-21-5-20-55-29-10-6-25(7-11-29)31(47-58-60(53,54)40(44,45)46)23-37-17-14-26(16-19-49)33(37)36(37,3)4/h6-13,19,26,28,33H,5,14-18,20-24H2,1-4H3/b47-31+,48-34-.

What are the key properties of [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate?

[(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 892.93 g/mol, XLogP of 8.14, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 89419380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).