N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C25H20F4N6O3 — CID 136934089

About N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 136934089) has the molecular formula C25H20F4N6O3 and a molecular weight of 528.47 g/mol. Its IUPAC name is N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 136934089
• Molecular Formula: C25H20F4N6O3
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.15
• IUPAC Name: N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: CC(=O)Nc1ccc(O)c(-c2nc(C)ncc2NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
• InChI: InChI=1S/C25H20F4N6O3/c1-12-30-11-21(23(31-12)17-8-14(32-13(2)36)4-5-22(17)37)33-24(38)16-9-15(20-6-7-35(3)34-20)18(10-19(16)26)25(27,28)29/h4-11,37H,1-3H3,(H,32,36)(H,33,38)
• InChIKey: YVOZHMKUCDUCME-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 136934089) is N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(=O)Nc1ccc(O)c(-c2nc(C)ncc2NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1.

What is the InChIKey of N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is YVOZHMKUCDUCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O3/c1-12-30-11-21(23(31-12)17-8-14(32-13(2)36)4-5-22(17)37)33-24(38)16-9-15(20-6-7-35(3)34-20)18(10-19(16)26)25(27,28)29/h4-11,37H,1-3H3,(H,32,36)(H,33,38).

What are the key properties of N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 528.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 136934089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).