N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid

C22H21BBrF4N3O3 — CID 164943035

About N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid

N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid (PubChem CID 164943035) has the molecular formula C22H21BBrF4N3O3 and a molecular weight of 542.14 g/mol. Its IUPAC name is N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid
• PubChem CID: 164943035
• Molecular Formula: C22H21BBrF4N3O3
• Molecular Weight: 542.14 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid
• SMILES: CB(O)N[C@@H](Cn1c(=O)c(Br)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
• InChI: InChI=1S/C22H21BBrF4N3O3/c1-13-19(24)20(32)31(12-18(29-23(2)34)14-7-4-3-5-8-14)21(33)30(13)11-15-16(22(26,27)28)9-6-10-17(15)25/h3-10,18,29,34H,11-12H2,1-2H3/t18-/m0/s1
• InChIKey: HMLCWJHXEIYERZ-SFHVURJKSA-N
• XLogP: 3.73
• TPSA: 76.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.14
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid?

The IUPAC name of N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid (CID 164943035) is N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid.

What is the SMILES notation for N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid?

The canonical SMILES for N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid is CB(O)N[C@@H](Cn1c(=O)c(Br)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.

What is the InChIKey of N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid?

The InChIKey is HMLCWJHXEIYERZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21BBrF4N3O3/c1-13-19(24)20(32)31(12-18(29-23(2)34)14-7-4-3-5-8-14)21(33)30(13)11-15-16(22(26,27)28)9-6-10-17(15)25/h3-10,18,29,34H,11-12H2,1-2H3/t18-/m0/s1.

What are the key properties of N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid?

N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid has a molecular weight of 542.14 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid is sourced from PubChem (CID 164943035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).