Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate

C₄₅H₅₆FN₇O₅Si — CID 141231947

About Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate

Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 141231947) has the molecular formula C₄₅H₅₆FN₇O₅Si and a molecular weight of 822.07 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate
• PubChem CID: 141231947
• Molecular Formula: C₄₅H₅₆FN₇O₅Si
• Molecular Weight: 822.07 g/mol
• Exact Mass: 821.41
• IUPAC Name: tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate
• SMILES: Cc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn(CC3CCC(NC(=O)OC(C)(C)C)CC3)n2)n1
• InChI: InChI=1S/C45H56FN7O5Si/c1-31-49-38(41-48-30-53(52-41)29-32-18-21-34(22-19-32)51-43(55)58-44(2,3)4)27-39(50-31)42(54)47-28-33-20-23-37(46)40(26-33)56-24-25-57-59(45(5,6)7,35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-17,20,23,26-27,30,32,34H,18-19,21-22,24-25,28-29H2,1-7H3,(H,47,54)(H,51,55)
• InChIKey: UBQVBOYYTZTMBB-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.07
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?

The IUPAC name of Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate (CID 141231947) is tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate is Cc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn(CC3CCC(NC(=O)OC(C)(C)C)CC3)n2)n1.

What is the InChIKey of Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?

The InChIKey is UBQVBOYYTZTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56FN7O5Si/c1-31-49-38(41-48-30-53(52-41)29-32-18-21-34(22-19-32)51-43(55)58-44(2,3)4)27-39(50-31)42(54)47-28-33-20-23-37(46)40(26-33)56-24-25-57-59(45(5,6)7,35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-17,20,23,26-27,30,32,34H,18-19,21-22,24-25,28-29H2,1-7H3,(H,47,54)(H,51,55).

What are the key properties of Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?

Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 822.07 g/mol, XLogP of 7.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 141231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141231947 — identifiers, structure, computed properties (public domain)

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