[3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate

C36H42F6N4O9S2Si — CID 172628544

About [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate

[3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate (PubChem CID 172628544) has the molecular formula C36H42F6N4O9S2Si and a molecular weight of 880.96 g/mol. Its IUPAC name is [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate
• PubChem CID: 172628544
• Molecular Formula: C36H42F6N4O9S2Si
• Molecular Weight: 880.96 g/mol
• Exact Mass: 880.21
• IUPAC Name: [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate
• SMILES: CC1(C)CC=C(c2cc(C3=CC4(COS(=O)(=O)C(F)(F)F)C=CC(COS(=O)(=O)C(F)(F)F)(C3)O4)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C36H42F6N4O9S2Si/c1-32(2)10-8-24(9-11-32)28-16-25(6-7-29(28)45-31(47)30-44-27(19-43)20-46(30)23-52-14-15-58(3,4)5)26-17-33(21-53-56(48,49)35(37,38)39)12-13-34(18-26,55-33)22-54-57(50,51)36(40,41)42/h6-8,12-13,16-17,20H,9-11,14-15,18,21-23H2,1-5H3,(H,45,47)
• InChIKey: CLECXLNPJOYETF-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 175.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.96
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate?

The IUPAC name of [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate (CID 172628544) is [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate.

What is the SMILES notation for [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate?

The canonical SMILES for [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate is CC1(C)CC=C(c2cc(C3=CC4(COS(=O)(=O)C(F)(F)F)C=CC(COS(=O)(=O)C(F)(F)F)(C3)O4)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.

What is the InChIKey of [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate?

The InChIKey is CLECXLNPJOYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F6N4O9S2Si/c1-32(2)10-8-24(9-11-32)28-16-25(6-7-29(28)45-31(47)30-44-27(19-43)20-46(30)23-52-14-15-58(3,4)5)26-17-33(21-53-56(48,49)35(37,38)39)12-13-34(18-26,55-33)22-54-57(50,51)36(40,41)42/h6-8,12-13,16-17,20H,9-11,14-15,18,21-23H2,1-5H3,(H,45,47).

What are the key properties of [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate?

[3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate has a molecular weight of 880.96 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 172628544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).