tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H24Cl3N5O3 — CID 121312171

About tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 121312171) has the molecular formula C21H24Cl3N5O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 121312171
• Molecular Formula: C21H24Cl3N5O3
• Molecular Weight: 500.81 g/mol
• Exact Mass: 499.09
• IUPAC Name: tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COc1ccc(-c2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)nc(C(Cl)(Cl)Cl)n2)cc1
• InChI: InChI=1S/C21H24Cl3N5O3/c1-20(2,3)32-19(30)29-11-13-9-14(29)10-28(13)18-26-16(25-17(27-18)21(22,23)24)12-5-7-15(31-4)8-6-12/h5-8,13-14H,9-11H2,1-4H3
• InChIKey: VWTYUZGBBJJEOW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 121312171) is tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1ccc(-c2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)nc(C(Cl)(Cl)Cl)n2)cc1.

What is the InChIKey of tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VWTYUZGBBJJEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N5O3/c1-20(2,3)32-19(30)29-11-13-9-14(29)10-28(13)18-26-16(25-17(27-18)21(22,23)24)12-5-7-15(31-4)8-6-12/h5-8,13-14H,9-11H2,1-4H3.

What are the key properties of tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 500.81 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 121312171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).