dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate

C30H27F3N5O4P — CID 57072329

About dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate

dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate (PubChem CID 57072329) has the molecular formula C30H27F3N5O4P and a molecular weight of 609.55 g/mol. Its IUPAC name is dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
• PubChem CID: 57072329
• Molecular Formula: C30H27F3N5O4P
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.18
• IUPAC Name: dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
• SMILES: C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H27F3N5O4P/c1-22(29-28(33)15-34-19-36-29)30(18-38-21-35-20-37-38,26-13-12-25(31)14-27(26)32)42-43(39,40-16-23-8-4-2-5-9-23)41-17-24-10-6-3-7-11-24/h2-15,19-22H,16-18H2,1H3/t22-,30+/m0/s1
• InChIKey: PPIZUUHTKPOPIB-SMSORMJASA-N
• XLogP: 6.74
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate?

The IUPAC name of dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate (CID 57072329) is dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate.

What is the SMILES notation for dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate?

The canonical SMILES for dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate is C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(F)cc1F.

What is the InChIKey of dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate?

The InChIKey is PPIZUUHTKPOPIB-SMSORMJASA-N. The full InChI is InChI=1S/C30H27F3N5O4P/c1-22(29-28(33)15-34-19-36-29)30(18-38-21-35-20-37-38,26-13-12-25(31)14-27(26)32)42-43(39,40-16-23-8-4-2-5-9-23)41-17-24-10-6-3-7-11-24/h2-15,19-22H,16-18H2,1H3/t22-,30+/m0/s1.

What are the key properties of dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate?

dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate has a molecular weight of 609.55 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate is sourced from PubChem (CID 57072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).