[(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

C23H26F3N2O6PS — CID 24860615

About [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

[(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 24860615) has the molecular formula C23H26F3N2O6PS and a molecular weight of 546.50 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 24860615
• Molecular Formula: C23H26F3N2O6PS
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.12
• IUPAC Name: [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H26F3N2O6PS/c1-22(27,15-34-35(29,30)31)21-28-14-20(36-21)17-7-8-19(18(13-17)23(24,25)26)33-12-11-32-10-9-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15,27H2,1H3,(H2,29,30,31)/t22-/m0/s1
• InChIKey: DQXMQMWBUSKAHX-QFIPXVFZSA-N
• XLogP: 4.75
• TPSA: 124.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 24860615) is [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1.

What is the InChIKey of [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The InChIKey is DQXMQMWBUSKAHX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F3N2O6PS/c1-22(27,15-34-35(29,30)31)21-28-14-20(36-21)17-7-8-19(18(13-17)23(24,25)26)33-12-11-32-10-9-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15,27H2,1H3,(H2,29,30,31)/t22-/m0/s1.

What are the key properties of [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

[(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 546.50 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 24860615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).