[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate

C23H17F7N5O5P — CID 71667233

About [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate

[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate (PubChem CID 71667233) has the molecular formula C23H17F7N5O5P and a molecular weight of 607.38 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate
• PubChem CID: 71667233
• Molecular Formula: C23H17F7N5O5P
• Molecular Weight: 607.38 g/mol
• Exact Mass: 607.09
• IUPAC Name: [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C23H17F7N5O5P/c24-16-4-7-18(19(25)9-16)21(40-41(36,37)38,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)39-12-22(26,27)28/h1-10,13H,11-12H2,(H2,36,37,38)
• InChIKey: XTONCDIWIHVQMX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 132.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.38
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate?

The IUPAC name of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate (CID 71667233) is [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate?

The canonical SMILES for [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate is O=P(O)(O)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.

What is the InChIKey of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate?

The InChIKey is XTONCDIWIHVQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N5O5P/c24-16-4-7-18(19(25)9-16)21(40-41(36,37)38,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)39-12-22(26,27)28/h1-10,13H,11-12H2,(H2,36,37,38).

What are the key properties of [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate?

[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate has a molecular weight of 607.38 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 71667233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).