[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate

C25H24F7N4O7P — CID 171759079

About [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate

[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate (PubChem CID 171759079) has the molecular formula C25H24F7N4O7P and a molecular weight of 656.45 g/mol. Its IUPAC name is [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 171759079
• Molecular Formula: C25H24F7N4O7P
• Molecular Weight: 656.45 g/mol
• Exact Mass: 656.13
• IUPAC Name: [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate
• SMILES: O=P(O)(O)OCO[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OC[C@@H](O)C(F)(F)F)cc3)(C1)C2
• InChI: InChI=1S/C25H24F7N4O7P/c26-16-3-6-18(19(27)7-16)23(12-36-13-33-34-35-36,42-14-43-44(38,39)40)25(31,32)22-9-21(10-22,11-22)15-1-4-17(5-2-15)41-8-20(37)24(28,29)30/h1-7,13,20,37H,8-12,14H2,(H2,38,39,40)/t20-,21?,22?,23+/m1/s1
• InChIKey: ZNFUOZYFEPCUIP-PLYUQDFWSA-N
• XLogP: 3.99
• TPSA: 149.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.45
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate (CID 171759079) is [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate.

What is the SMILES notation for [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate?

The canonical SMILES for [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate is O=P(O)(O)OCO[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OC[C@@H](O)C(F)(F)F)cc3)(C1)C2.

What is the InChIKey of [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate?

The InChIKey is ZNFUOZYFEPCUIP-PLYUQDFWSA-N. The full InChI is InChI=1S/C25H24F7N4O7P/c26-16-3-6-18(19(27)7-16)23(12-36-13-33-34-35-36,42-14-43-44(38,39)40)25(31,32)22-9-21(10-22,11-22)15-1-4-17(5-2-15)41-8-20(37)24(28,29)30/h1-7,13,20,37H,8-12,14H2,(H2,38,39,40)/t20-,21?,22?,23+/m1/s1.

What are the key properties of [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate?

[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate has a molecular weight of 656.45 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 171759079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).