N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C25H17F4N7O3 — CID 118393363

About N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393363) has the molecular formula C25H17F4N7O3 and a molecular weight of 539.45 g/mol. Its IUPAC name is N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 118393363
• Molecular Formula: C25H17F4N7O3
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cnc(C4NC(=O)NC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C25H17F4N7O3/c1-36-8-7-17(35-36)13-9-14(16(26)10-15(13)25(27,28)29)22(37)31-18-11-30-21(20-23(38)34-24(39)33-20)32-19(18)12-5-3-2-4-6-12/h2-11,20H,1H3,(H,31,37)(H2,33,34,38,39)
• InChIKey: PAIBUSAWQMALAI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393363) is N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(C4NC(=O)NC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is PAIBUSAWQMALAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O3/c1-36-8-7-17(35-36)13-9-14(16(26)10-15(13)25(27,28)29)22(37)31-18-11-30-21(20-23(38)34-24(39)33-20)32-19(18)12-5-3-2-4-6-12/h2-11,20H,1H3,(H,31,37)(H2,33,34,38,39).

What are the key properties of N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 539.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dioxoimidazolidin-4-yl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).