tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane

C29H42FN3OSSi — CID 54406427

About tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane

tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane (PubChem CID 54406427) has the molecular formula C29H42FN3OSSi and a molecular weight of 527.83 g/mol. Its IUPAC name is tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
• PubChem CID: 54406427
• Molecular Formula: C29H42FN3OSSi
• Molecular Weight: 527.83 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
• SMILES: CC(C)c1nc(C(C)C)c(C(C)Sc2ncc[nH]2)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H42FN3OSSi/c1-18(2)26-23(17-34-36(9,10)29(6,7)8)25(21-11-13-22(30)14-12-21)24(27(33-26)19(3)4)20(5)35-28-31-15-16-32-28/h11-16,18-20H,17H2,1-10H3,(H,31,32)
• InChIKey: VRAFXMLWWQKSFO-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.83
LogP ≤ 5	9.23
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 tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane (CID 54406427) is tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane is CC(C)c1nc(C(C)C)c(C(C)Sc2ncc[nH]2)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

The InChIKey is VRAFXMLWWQKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3OSSi/c1-18(2)26-23(17-34-36(9,10)29(6,7)8)25(21-11-13-22(30)14-12-21)24(27(33-26)19(3)4)20(5)35-28-31-15-16-32-28/h11-16,18-20H,17H2,1-10H3,(H,31,32).

What are the key properties of tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane has a molecular weight of 527.83 g/mol, XLogP of 9.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[4-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane is sourced from PubChem (CID 54406427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).