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

C21H22F3N2O6P — CID 118716143

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

[2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716143) has the molecular formula C21H22F3N2O6P and a molecular weight of 486.38 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
• PubChem CID: 118716143
• Molecular Formula: C21H22F3N2O6P
• Molecular Weight: 486.38 g/mol
• Exact Mass: 486.12
• IUPAC Name: [2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
• SMILES: NC(CO)(CCc1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
• InChI: InChI=1S/C21H22F3N2O6P/c22-21(23,24)17-7-5-16(6-8-17)19-26-18(11-31-19)15-3-1-14(2-4-15)9-10-20(25,12-27)13-32-33(28,29)30/h1-8,11,27H,9-10,12-13,25H2,(H2,28,29,30)
• InChIKey: OURWRKRFAJCZAV-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	3.76
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]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716143) is [2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-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]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2coc(-c3ccc(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]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The InChIKey is OURWRKRFAJCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N2O6P/c22-21(23,24)17-7-5-16(6-8-17)19-26-18(11-31-19)15-3-1-14(2-4-15)9-10-20(25,12-27)13-32-33(28,29)30/h1-8,11,27H,9-10,12-13,25H2,(H2,28,29,30).

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

[2-amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 486.38 g/mol, XLogP of 3.76, 9 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]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).