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

C34H41F2N3O3Si — CID 86658060

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

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol (PubChem CID 86658060) has the molecular formula C34H41F2N3O3Si and a molecular weight of 605.80 g/mol. Its IUPAC name is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol
• PubChem CID: 86658060
• Molecular Formula: C34H41F2N3O3Si
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.29
• IUPAC Name: [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(O)c3cncn3C)c(F)c2F)C[C@H](C)O1
• InChI: InChI=1S/C34H41F2N3O3Si/c1-23-19-39(20-24(2)42-23)32-25(17-28(30(35)31(32)36)33(40)29-18-37-22-38(29)6)21-41-43(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-18,22-24,33,40H,19-21H2,1-6H3/t23-,24+,33?
• InChIKey: XTVJVMMBAUBYCQ-RZVXCUBUSA-N
• XLogP: 5.47
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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]-(3-methylimidazol-4-yl)methanol?

The IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol (CID 86658060) is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol.

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

The canonical SMILES for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(O)c3cncn3C)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]-(3-methylimidazol-4-yl)methanol?

The InChIKey is XTVJVMMBAUBYCQ-RZVXCUBUSA-N. The full InChI is InChI=1S/C34H41F2N3O3Si/c1-23-19-39(20-24(2)42-23)32-25(17-28(30(35)31(32)36)33(40)29-18-37-22-38(29)6)21-41-43(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-18,22-24,33,40H,19-21H2,1-6H3/t23-,24+,33?.

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

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 605.80 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 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]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 86658060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).