6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C38H34F3N3O2Si — CID 68591062

About 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 68591062) has the molecular formula C38H34F3N3O2Si and a molecular weight of 649.79 g/mol. Its IUPAC name is 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 68591062
• Molecular Formula: C38H34F3N3O2Si
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.24
• IUPAC Name: 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3cccc4cc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)ccc34)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C38H34F3N3O2Si/c1-26-24-44(25-42-26)30-22-28(38(39,40)41)21-29(23-30)43-36(45)35-17-11-12-27-20-31(18-19-34(27)35)46-47(37(2,3)4,32-13-7-5-8-14-32)33-15-9-6-10-16-33/h5-25H,1-4H3,(H,43,45)
• InChIKey: WYODTABKJKHHLK-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 68591062) is 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is Cc1cn(-c2cc(NC(=O)c3cccc4cc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)ccc34)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is WYODTABKJKHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N3O2Si/c1-26-24-44(25-42-26)30-22-28(38(39,40)41)21-29(23-30)43-36(45)35-17-11-12-27-20-31(18-19-34(27)35)46-47(37(2,3)4,32-13-7-5-8-14-32)33-15-9-6-10-16-33/h5-25H,1-4H3,(H,43,45).

What are the key properties of 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 649.79 g/mol, XLogP of 8.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 68591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).