N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide

C36H40ClF3N5O5P — CID 129029096

About N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide

N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 129029096) has the molecular formula C36H40ClF3N5O5P and a molecular weight of 746.17 g/mol. Its IUPAC name is N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 129029096
• Molecular Formula: C36H40ClF3N5O5P
• Molecular Weight: 746.17 g/mol
• Exact Mass: 745.24
• IUPAC Name: N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: Cc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(Cl)N(C)CCCN(C)C(=O)C(F)(F)F)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C36H40ClF3N5O5P/c1-26-22-45(34(48)41-32(26)46)31-24-44(23-30(50-31)25-49-51(37)43(3)21-13-20-42(2)33(47)36(38,39)40)35(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,22,30-31H,13,20-21,23-25H2,1-3H3,(H,41,46,48)
• InChIKey: HSVXOUZWUDYJNW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.17
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide (CID 129029096) is N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide is Cc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(Cl)N(C)CCCN(C)C(=O)C(F)(F)F)O2)c(=O)[nH]c1=O.

What is the InChIKey of N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is HSVXOUZWUDYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N5O5P/c1-26-22-45(34(48)41-32(26)46)31-24-44(23-30(50-31)25-49-51(37)43(3)21-13-20-42(2)33(47)36(38,39)40)35(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,22,30-31H,13,20-21,23-25H2,1-3H3,(H,41,46,48).

What are the key properties of N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide?

N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 746.17 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 129029096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).