N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide

C44H50F3N8O10P — CID 90314524

About N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 90314524) has the molecular formula C44H50F3N8O10P and a molecular weight of 938.90 g/mol. Its IUPAC name is N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 90314524
• Molecular Formula: C44H50F3N8O10P
• Molecular Weight: 938.90 g/mol
• Exact Mass: 938.33
• IUPAC Name: N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](n3cc(CNC(=O)C(F)(F)F)nn3)[C@@H]2OP(=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H50F3N8O10P/c1-28(2)55(29(3)4)66(59,63-24-10-22-48)65-39-36(64-40(53-23-21-37(56)50-42(53)58)38(39)54-26-33(51-52-54)25-49-41(57)44(45,46)47)27-62-43(30-11-8-7-9-12-30,31-13-17-34(60-5)18-14-31)32-15-19-35(61-6)20-16-32/h7-9,11-21,23,26,28-29,36,38-40H,10,24-25,27H2,1-6H3,(H,49,57)(H,50,56,58)/t36-,38-,39-,40-,66?/m1/s1
• InChIKey: CTXXWINNZYRTET-LIGYBNOASA-N
• XLogP: 6.01
• TPSA: 214.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.90
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 90314524) is N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](n3cc(CNC(=O)C(F)(F)F)nn3)[C@@H]2OP(=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is CTXXWINNZYRTET-LIGYBNOASA-N. The full InChI is InChI=1S/C44H50F3N8O10P/c1-28(2)55(29(3)4)66(59,63-24-10-22-48)65-39-36(64-40(53-23-21-37(56)50-42(53)58)38(39)54-26-33(51-52-54)25-49-41(57)44(45,46)47)27-62-43(30-11-8-7-9-12-30,31-13-17-34(60-5)18-14-31)32-15-19-35(61-6)20-16-32/h7-9,11-21,23,26,28-29,36,38-40H,10,24-25,27H2,1-6H3,(H,49,57)(H,50,56,58)/t36-,38-,39-,40-,66?/m1/s1.

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

N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 938.90 g/mol, XLogP of 6.01, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90314524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).