[(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate

C38H40F6N2O10S2 — CID 88959098

About [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate

[(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate (PubChem CID 88959098) has the molecular formula C38H40F6N2O10S2 and a molecular weight of 862.86 g/mol. Its IUPAC name is [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate
• PubChem CID: 88959098
• Molecular Formula: C38H40F6N2O10S2
• Molecular Weight: 862.86 g/mol
• Exact Mass: 862.20
• IUPAC Name: [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O/N=C(/c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C4C56CCC(CC5=O)C46C)cc3)cc1)C(F)(F)F)C(=O)C2
• InChI: InChI=1S/C38H40F6N2O10S2/c1-33(2)24-13-15-35(33,28(47)19-24)21-57(49,50)55-46-32(37(39,40)41)23-7-11-27(12-8-23)54-18-4-17-53-26-9-5-22(6-10-26)30(45-56-58(51,52)38(42,43)44)31-34(3)25-14-16-36(31,34)29(48)20-25/h5-12,24-25,31H,4,13-21H2,1-3H3/b45-30-,46-32-
• InChIKey: PIIQLEDZZMATOY-BYQGEHSBSA-N
• XLogP: 7.12
• TPSA: 164.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.86
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate?

The IUPAC name of [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate (CID 88959098) is [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate.

What is the SMILES notation for [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate?

The canonical SMILES for [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)O/N=C(/c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)C(F)(F)F)C4C56CCC(CC5=O)C46C)cc3)cc1)C(F)(F)F)C(=O)C2.

What is the InChIKey of [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate?

The InChIKey is PIIQLEDZZMATOY-BYQGEHSBSA-N. The full InChI is InChI=1S/C38H40F6N2O10S2/c1-33(2)24-13-15-35(33,28(47)19-24)21-57(49,50)55-46-32(37(39,40)41)23-7-11-27(12-8-23)54-18-4-17-53-26-9-5-22(6-10-26)30(45-56-58(51,52)38(42,43)44)31-34(3)25-14-16-36(31,34)29(48)20-25/h5-12,24-25,31H,4,13-21H2,1-3H3/b45-30-,46-32-.

What are the key properties of [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate?

[(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate has a molecular weight of 862.86 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-(3-methyl-6-oxo-2-tricyclo[2.2.2.01,3]octanyl)methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 88959098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).