[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate

C26H24F3N2O6P — CID 58724981

About [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate (PubChem CID 58724981) has the molecular formula C26H24F3N2O6P and a molecular weight of 548.45 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate
• PubChem CID: 58724981
• Molecular Formula: C26H24F3N2O6P
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.13
• IUPAC Name: [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1cc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)on1
• InChI: InChI=1S/C26H24F3N2O6P/c1-25(30,16-36-38(32,33)34)24-14-23(37-31-24)20-11-12-22(21(13-20)26(27,28)29)35-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H2,32,33,34)/t25-/m0/s1
• InChIKey: PFIOXQQCTUPFRF-VWLOTQADSA-N
• XLogP: 5.89
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
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 [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate (CID 58724981) is [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1cc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)on1.

What is the InChIKey of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate?

The InChIKey is PFIOXQQCTUPFRF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F3N2O6P/c1-25(30,16-36-38(32,33)34)24-14-23(37-31-24)20-11-12-22(21(13-20)26(27,28)29)35-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H2,32,33,34)/t25-/m0/s1.

What are the key properties of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate?

[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate has a molecular weight of 548.45 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 58724981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).