dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate

C33H32F3N2O7P — CID 123138817

About dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate

dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate (PubChem CID 123138817) has the molecular formula C33H32F3N2O7P and a molecular weight of 656.59 g/mol. Its IUPAC name is dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate
• PubChem CID: 123138817
• Molecular Formula: C33H32F3N2O7P
• Molecular Weight: 656.59 g/mol
• Exact Mass: 656.19
• IUPAC Name: dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate
• SMILES: O=C(NC(CF)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(-c2ccc(C3(O)COC3)nc2)cc1)C(F)F
• InChI: InChI=1S/C33H32F3N2O7P/c34-17-28(38-32(39)31(35)36)30(26-13-11-25(12-14-26)27-15-16-29(37-18-27)33(40)21-42-22-33)45-46(41,43-19-23-7-3-1-4-8-23)44-20-24-9-5-2-6-10-24/h1-16,18,28,30-31,40H,17,19-22H2,(H,38,39)
• InChIKey: SJJODRIBAIIAHZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.59
LogP ≤ 5	6.29
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 dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate?

The IUPAC name of dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate (CID 123138817) is dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate.

What is the SMILES notation for dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate?

The canonical SMILES for dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate is O=C(NC(CF)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(-c2ccc(C3(O)COC3)nc2)cc1)C(F)F.

What is the InChIKey of dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate?

The InChIKey is SJJODRIBAIIAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N2O7P/c34-17-28(38-32(39)31(35)36)30(26-13-11-25(12-14-26)27-15-16-29(37-18-27)33(40)21-42-22-33)45-46(41,43-19-23-7-3-1-4-8-23)44-20-24-9-5-2-6-10-24/h1-16,18,28,30-31,40H,17,19-22H2,(H,38,39).

What are the key properties of dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate?

dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate has a molecular weight of 656.59 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [2-[(2,2-difluoroacetyl)amino]-3-fluoro-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propyl] phosphate is sourced from PubChem (CID 123138817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).