4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid

C33H32F4N6O6 — CID 67143841

About 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid

4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid (PubChem CID 67143841) has the molecular formula C33H32F4N6O6 and a molecular weight of 684.65 g/mol. Its IUPAC name is 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid
• PubChem CID: 67143841
• Molecular Formula: C33H32F4N6O6
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.23
• IUPAC Name: 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid
• SMILES: Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)C(C(=O)O)C2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C33H32F4N6O6/c1-20-29(40-14-13-39(28(19-40)31(45)46)16-21-7-5-10-23(15-21)43(48)49)30(44)42(18-27(38)22-8-3-2-4-9-22)32(47)41(20)17-24-25(33(35,36)37)11-6-12-26(24)34/h2-12,15,27-28H,13-14,16-19,38H2,1H3,(H,45,46)
• InChIKey: FGVYAWHLRTXWAW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 156.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid (CID 67143841) is 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid.

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

The canonical SMILES for 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid is Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)C(C(=O)O)C2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

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

The InChIKey is FGVYAWHLRTXWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O6/c1-20-29(40-14-13-39(28(19-40)31(45)46)16-21-7-5-10-23(15-21)43(48)49)30(44)42(18-27(38)22-8-3-2-4-9-22)32(47)41(20)17-24-25(33(35,36)37)11-6-12-26(24)34/h2-12,15,27-28H,13-14,16-19,38H2,1H3,(H,45,46).

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

4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid has a molecular weight of 684.65 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-amino-2-phenylethyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]-1-[(3-nitrophenyl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 67143841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).