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

C41H48F6N2O10S2 — CID 118600839

IUPAC[(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
SMILESCC1(C)C2C(CC=O)CCC21C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)CC34CCC(CC=O)C3C4(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H48F6N2O10S2/c1-36(2)33-27(16-20-50)14-18-38(33,36)24-32(48-59-61(54,55)41(45,46)47)26-6-10-30(11-7-26)56-22-5-23-57-31-12-8-29(9-13-31)35(40(42,43)44)49-58-60(52,53)25-39-19-15-28(17-21-51)34(39)37(39,3)4/h6-13,20-21,27-28,33-34H,5,14-19,22-25H2,1-4H3/b48-32+,49-35-
InChIKeyIAJUZGJFMVTNBK-GEPDCFIISA-N
MW906.96 g/mol
LogP8.39
Rot. Bonds20

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

[(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (PubChem CID 118600839) has the molecular formula C41H48F6N2O10S2 and a molecular weight of 906.96 g/mol. Its IUPAC name is [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
PubChem CID118600839
Molecular FormulaC41H48F6N2O10S2
Molecular Weight906.96 g/mol
Exact Mass906.27
IUPAC Name[(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
SMILESCC1(C)C2C(CC=O)CCC21C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)CC34CCC(CC=O)C3C4(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H48F6N2O10S2/c1-36(2)33-27(16-20-50)14-18-38(33,36)24-32(48-59-61(54,55)41(45,46)47)26-6-10-30(11-7-26)56-22-5-23-57-31-12-8-29(9-13-31)35(40(42,43)44)49-58-60(52,53)25-39-19-15-28(17-21-51)34(39)37(39,3)4/h6-13,20-21,27-28,33-34H,5,14-19,22-25H2,1-4H3/b48-32+,49-35-
InChIKeyIAJUZGJFMVTNBK-GEPDCFIISA-N
XLogP8.39
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.96
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]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-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (CID 118600839) is [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is CC1(C)C2C(CC=O)CCC21C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)CC34CCC(CC=O)C3C4(C)C)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The InChIKey is IAJUZGJFMVTNBK-GEPDCFIISA-N. The full InChI is InChI=1S/C41H48F6N2O10S2/c1-36(2)33-27(16-20-50)14-18-38(33,36)24-32(48-59-61(54,55)41(45,46)47)26-6-10-30(11-7-26)56-22-5-23-57-31-12-8-29(9-13-31)35(40(42,43)44)49-58-60(52,53)25-39-19-15-28(17-21-51)34(39)37(39,3)4/h6-13,20-21,27-28,33-34H,5,14-19,22-25H2,1-4H3/b48-32+,49-35-.
What are the key properties of [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 906.96 g/mol, XLogP of 8.39, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]-1-[4-[3-[4-[(Z)-N-[[6,6-dimethyl-4-(2-oxoethyl)-1-bicyclo[3.1.0]hexanyl]methylsulfonyloxy]-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 118600839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).