[(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

C26H24F3N2O5PS — CID 58725107

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

[(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 58725107) has the molecular formula C26H24F3N2O5PS and a molecular weight of 564.52 g/mol. Its IUPAC name is [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 58725107
• Molecular Formula: C26H24F3N2O5PS
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.11
• IUPAC Name: [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C26H24F3N2O5PS/c1-25(30,16-36-37(32,33)34)24-31-22(15-38-24)20-11-12-23(21(13-20)26(27,28)29)35-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,30H2,1H3,(H2,32,33,34)/t25-/m0/s1
• InChIKey: FHWBNBVOHYUEOO-VWLOTQADSA-N
• XLogP: 6.36
• TPSA: 114.90 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	564.52
LogP ≤ 5	6.36
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 [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 58725107) is [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

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

The canonical SMILES for [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1.

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

The InChIKey is FHWBNBVOHYUEOO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F3N2O5PS/c1-25(30,16-36-37(32,33)34)24-31-22(15-38-24)20-11-12-23(21(13-20)26(27,28)29)35-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,30H2,1H3,(H2,32,33,34)/t25-/m0/s1.

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

[(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 564.52 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 58725107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).