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]ethylphosphonic acid

C34H37F4N6O7P — CID 67142791

About 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]ethylphosphonic acid

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]ethylphosphonic acid (PubChem CID 67142791) has the molecular formula C34H37F4N6O7P and a molecular weight of 748.67 g/mol. Its IUPAC name is 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]ethylphosphonic acid.

Molecular Properties

• Compound Name: 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]ethylphosphonic acid
• PubChem CID: 67142791
• Molecular Formula: C34H37F4N6O7P
• Molecular Weight: 748.67 g/mol
• Exact Mass: 748.24
• IUPAC Name: 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]ethylphosphonic acid
• SMILES: Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](NCCP(=O)(O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C34H37F4N6O7P/c1-23-31(41-16-14-40(15-17-41)20-24-7-5-10-26(19-24)44(47)48)32(45)43(22-30(25-8-3-2-4-9-25)39-13-18-52(49,50)51)33(46)42(23)21-27-28(34(36,37)38)11-6-12-29(27)35/h2-12,19,30,39H,13-18,20-22H2,1H3,(H2,49,50,51)/t30-/m0/s1
• InChIKey: GYTOTFQZCMMXRY-PMERELPUSA-N
• XLogP: 4.26
• TPSA: 163.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 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]ethylphosphonic acid?

The IUPAC name of 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]ethylphosphonic acid (CID 67142791) is 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]ethylphosphonic acid.

What is the SMILES notation for 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]ethylphosphonic acid?

The canonical SMILES for 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]ethylphosphonic acid is Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](NCCP(=O)(O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 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]ethylphosphonic acid?

The InChIKey is GYTOTFQZCMMXRY-PMERELPUSA-N. The full InChI is InChI=1S/C34H37F4N6O7P/c1-23-31(41-16-14-40(15-17-41)20-24-7-5-10-26(19-24)44(47)48)32(45)43(22-30(25-8-3-2-4-9-25)39-13-18-52(49,50)51)33(46)42(23)21-27-28(34(36,37)38)11-6-12-29(27)35/h2-12,19,30,39H,13-18,20-22H2,1H3,(H2,49,50,51)/t30-/m0/s1.

What are the key properties of 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]ethylphosphonic acid?

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]ethylphosphonic acid has a molecular weight of 748.67 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]ethylphosphonic acid is sourced from PubChem (CID 67142791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).