N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide

C44H52F3N6O11P — CID 90374712

About N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide

N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90374712) has the molecular formula C44H52F3N6O11P and a molecular weight of 928.90 g/mol. Its IUPAC name is N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 90374712
• Molecular Formula: C44H52F3N6O11P
• Molecular Weight: 928.90 g/mol
• Exact Mass: 928.34
• IUPAC Name: N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCC(=O)NCCNC(=O)C(F)(F)F)[C@@H]2OP(=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H52F3N6O11P/c1-29(2)53(30(3)4)65(58,62-26-12-22-48)64-38-35(27-61-43(31-13-8-6-9-14-31,32-15-10-7-11-16-32)33-17-19-34(59-5)20-18-33)63-40(52-25-21-36(54)51-42(52)57)39(38)60-28-37(55)49-23-24-50-41(56)44(45,46)47/h6-11,13-21,25,29-30,35,38-40H,12,23-24,26-28H2,1-5H3,(H,49,55)(H,50,56)(H,51,54,57)/t35-,38-,39-,40-,65?/m1/s1
• InChIKey: PEEYCHDNRJNYSM-PVWJUSOXSA-N
• XLogP: 5.17
• TPSA: 212.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.90
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide (CID 90374712) is N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCC(=O)NCCNC(=O)C(F)(F)F)[C@@H]2OP(=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is PEEYCHDNRJNYSM-PVWJUSOXSA-N. The full InChI is InChI=1S/C44H52F3N6O11P/c1-29(2)53(30(3)4)65(58,62-26-12-22-48)64-38-35(27-61-43(31-13-8-6-9-14-31,32-15-10-7-11-16-32)33-17-19-34(59-5)20-18-33)63-40(52-25-21-36(54)51-42(52)57)39(38)60-28-37(55)49-23-24-50-41(56)44(45,46)47/h6-11,13-21,25,29-30,35,38-40H,12,23-24,26-28H2,1-5H3,(H,49,55)(H,50,56)(H,51,54,57)/t35-,38-,39-,40-,65?/m1/s1.

What are the key properties of N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide?

N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 928.90 g/mol, XLogP of 5.17, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxyacetyl]amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90374712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).