[2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

C22H24F3N2O6P — CID 118716155

About [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716155) has the molecular formula C22H24F3N2O6P and a molecular weight of 500.41 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
• PubChem CID: 118716155
• Molecular Formula: C22H24F3N2O6P
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.13
• IUPAC Name: [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
• SMILES: NC(CO)(CCc1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
• InChI: InChI=1S/C22H24F3N2O6P/c23-22(24,25)18-7-3-16(4-8-18)11-20-27-19(12-32-20)17-5-1-15(2-6-17)9-10-21(26,13-28)14-33-34(29,30)31/h1-8,12,28H,9-11,13-14,26H2,(H2,29,30,31)
• InChIKey: ZHYKYMFLSZLWRO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716155) is [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O.

What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The InChIKey is ZHYKYMFLSZLWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N2O6P/c23-22(24,25)18-7-3-16(4-8-18)11-20-27-19(12-32-20)17-5-1-15(2-6-17)9-10-21(26,13-28)14-33-34(29,30)31/h1-8,12,28H,9-11,13-14,26H2,(H2,29,30,31).

What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

[2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 500.41 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-2-(hydroxymethyl)-4-[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).