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

C39H44F6N2O10S2 — CID 59503145

IUPAC[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
SMILESCC1(C)C2CCC1(C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)cc1)C(=O)C2
InChIInChI=1S/C39H44F6N2O10S2/c1-34(2)26-14-16-36(34,31(48)20-26)22-30(46-57-59(52,53)39(43,44)45)24-6-10-28(11-7-24)54-18-5-19-55-29-12-8-25(9-13-29)33(38(40,41)42)47-56-58(50,51)23-37-17-15-27(21-32(37)49)35(37,3)4/h6-13,26-27H,5,14-23H2,1-4H3/b46-30+,47-33-
InChIKeyUJEXMHVREHHZOC-XRUMZPGASA-N
MW878.91 g/mol
LogP7.90
Rot. Bonds16

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

[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (PubChem CID 59503145) has the molecular formula C39H44F6N2O10S2 and a molecular weight of 878.91 g/mol. Its IUPAC name is [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
PubChem CID59503145
Molecular FormulaC39H44F6N2O10S2
Molecular Weight878.91 g/mol
Exact Mass878.23
IUPAC Name[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
SMILESCC1(C)C2CCC1(C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)cc1)C(=O)C2
InChIInChI=1S/C39H44F6N2O10S2/c1-34(2)26-14-16-36(34,31(48)20-26)22-30(46-57-59(52,53)39(43,44)45)24-6-10-28(11-7-24)54-18-5-19-55-29-12-8-25(9-13-29)33(38(40,41)42)47-56-58(50,51)23-37-17-15-27(21-32(37)49)35(37,3)4/h6-13,26-27H,5,14-23H2,1-4H3/b46-30+,47-33-
InChIKeyUJEXMHVREHHZOC-XRUMZPGASA-N
XLogP7.90
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.91
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (CID 59503145) is [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is CC1(C)C2CCC1(C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)CC45CCC(CC4=O)C5(C)C)C(F)(F)F)cc3)cc1)C(=O)C2.
What is the InChIKey of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The InChIKey is UJEXMHVREHHZOC-XRUMZPGASA-N. The full InChI is InChI=1S/C39H44F6N2O10S2/c1-34(2)26-14-16-36(34,31(48)20-26)22-30(46-57-59(52,53)39(43,44)45)24-6-10-28(11-7-24)54-18-5-19-55-29-12-8-25(9-13-29)33(38(40,41)42)47-56-58(50,51)23-37-17-15-27(21-32(37)49)35(37,3)4/h6-13,26-27H,5,14-23H2,1-4H3/b46-30+,47-33-.
What are the key properties of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 878.91 g/mol, XLogP of 7.90, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(Z)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 59503145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).