(2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole

C64H56F4IN3O4 — CID 158020863

About (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole

(2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 158020863) has the molecular formula C64H56F4IN3O4 and a molecular weight of 1134.07 g/mol. Its IUPAC name is (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole
• PubChem CID: 158020863
• Molecular Formula: C64H56F4IN3O4
• Molecular Weight: 1134.07 g/mol
• Exact Mass: 1133.33
• IUPAC Name: (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole
• SMILES: Fc1ccc([C@@]2(CI)C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CO2)c(F)c1.Fc1ccc([C@@]2(Cn3cncn3)C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CO2)c(F)c1
• InChI: InChI=1S/C33H29F2N3O2.C31H27F2IO2/c34-29-16-17-30(31(35)18-29)32(22-38-24-36-23-37-38)19-25(20-39-32)21-40-33(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;32-27-16-17-28(29(33)18-27)30(22-34)19-23(20-35-30)21-36-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-18,23-25H,19-22H2;1-18,23H,19-22H2/t25-,32-;23-,30-/m00/s1
• InChIKey: FGAVVKQDFBYNAI-XGKVXRBWSA-N
• XLogP: 14.14
• TPSA: 67.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.07
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole?

The IUPAC name of (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole (CID 158020863) is (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole.

What is the SMILES notation for (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole?

The canonical SMILES for (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole is Fc1ccc([C@@]2(CI)C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CO2)c(F)c1.Fc1ccc([C@@]2(Cn3cncn3)C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CO2)c(F)c1.

What is the InChIKey of (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole?

The InChIKey is FGAVVKQDFBYNAI-XGKVXRBWSA-N. The full InChI is InChI=1S/C33H29F2N3O2.C31H27F2IO2/c34-29-16-17-30(31(35)18-29)32(22-38-24-36-23-37-38)19-25(20-39-32)21-40-33(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;32-27-16-17-28(29(33)18-27)30(22-34)19-23(20-35-30)21-36-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-18,23-25H,19-22H2;1-18,23H,19-22H2/t25-,32-;23-,30-/m00/s1.

What are the key properties of (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole?

(2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 1134.07 g/mol, XLogP of 14.14, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-(2,4-difluorophenyl)-2-(iodomethyl)-4-(trityloxymethyl)oxolane;1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-(trityloxymethyl)oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 158020863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).