[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone

C34H39F2N3O3Si — CID 86658085

About [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 86658085) has the molecular formula C34H39F2N3O3Si and a molecular weight of 603.79 g/mol. Its IUPAC name is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

• Compound Name: [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone
• PubChem CID: 86658085
• Molecular Formula: C34H39F2N3O3Si
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.27
• IUPAC Name: [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3nccn3C)c(F)c2F)C[C@H](C)O1
• InChI: InChI=1S/C34H39F2N3O3Si/c1-23-20-39(21-24(2)42-23)31-25(19-28(29(35)30(31)36)32(40)33-37-17-18-38(33)6)22-41-43(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-19,23-24H,20-22H2,1-6H3/t23-,24+
• InChIKey: OPQOWUXJMROYGV-PSWAGMNNSA-N
• XLogP: 5.62
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone?

The IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone (CID 86658085) is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone.

What is the SMILES notation for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone?

The canonical SMILES for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3nccn3C)c(F)c2F)C[C@H](C)O1.

What is the InChIKey of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone?

The InChIKey is OPQOWUXJMROYGV-PSWAGMNNSA-N. The full InChI is InChI=1S/C34H39F2N3O3Si/c1-23-20-39(21-24(2)42-23)31-25(19-28(29(35)30(31)36)32(40)33-37-17-18-38(33)6)22-41-43(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-19,23-24H,20-22H2,1-6H3/t23-,24+.

What are the key properties of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone?

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 603.79 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 86658085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).