ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid

C36H41F4N6O7P — CID 87285414

About ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid

ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid (PubChem CID 87285414) has the molecular formula C36H41F4N6O7P and a molecular weight of 776.73 g/mol. Its IUPAC name is ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid
• PubChem CID: 87285414
• Molecular Formula: C36H41F4N6O7P
• Molecular Weight: 776.73 g/mol
• Exact Mass: 776.27
• IUPAC Name: ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid
• SMILES: CCOP(=O)(O)CCN[C@@H](Cn1c(=O)c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
• InChI: InChI=1S/C36H41F4N6O7P/c1-3-53-54(51,52)20-15-41-32(27-10-5-4-6-11-27)24-45-34(47)33(43-18-16-42(17-19-43)22-26-9-7-12-28(21-26)46(49)50)25(2)44(35(45)48)23-29-30(36(38,39)40)13-8-14-31(29)37/h4-14,21,32,41H,3,15-20,22-24H2,1-2H3,(H,51,52)/t32-/m0/s1
• InChIKey: VMWZJQZDCUZSMN-YTTGMZPUSA-N
• XLogP: 5.31
• TPSA: 152.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.73
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid?

The IUPAC name of ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid (CID 87285414) is ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid.

What is the SMILES notation for ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid?

The canonical SMILES for ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid is CCOP(=O)(O)CCN[C@@H](Cn1c(=O)c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.

What is the InChIKey of ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid?

The InChIKey is VMWZJQZDCUZSMN-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H41F4N6O7P/c1-3-53-54(51,52)20-15-41-32(27-10-5-4-6-11-27)24-45-34(47)33(43-18-16-42(17-19-43)22-26-9-7-12-28(21-26)46(49)50)25(2)44(35(45)48)23-29-30(36(38,39)40)13-8-14-31(29)37/h4-14,21,32,41H,3,15-20,22-24H2,1-2H3,(H,51,52)/t32-/m0/s1.

What are the key properties of ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid?

ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid has a molecular weight of 776.73 g/mol, XLogP of 5.31, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[2-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]ethyl]phosphinic acid is sourced from PubChem (CID 87285414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).