N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide

C₁₇H₁₈BrFN₄O₂ — CID 166211702

About N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide

N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide (PubChem CID 166211702) has the molecular formula C₁₇H₁₈BrFN₄O₂ and a molecular weight of 409.26 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 166211702
• Molecular Formula: C₁₇H₁₈BrFN₄O₂
• Molecular Weight: 409.26 g/mol
• Exact Mass: 408.06
• IUPAC Name: N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
• SMILES: Cn1cc(C2CCN(C(=O)C(=O)Nc3cc(Br)ccc3F)CC2)cn1
• InChI: InChI=1S/C17H18BrFN4O2/c1-22-10-12(9-20-22)11-4-6-23(7-5-11)17(25)16(24)21-15-8-13(18)2-3-14(15)19/h2-3,8-11H,4-7H2,1H3,(H,21,24)
• InChIKey: GNUVTWUGUDEVGZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.26
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide (CID 166211702) is N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide is Cn1cc(C2CCN(C(=O)C(=O)Nc3cc(Br)ccc3F)CC2)cn1.

What is the InChIKey of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?

The InChIKey is GNUVTWUGUDEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O2/c1-22-10-12(9-20-22)11-4-6-23(7-5-11)17(25)16(24)21-15-8-13(18)2-3-14(15)19/h2-3,8-11H,4-7H2,1H3,(H,21,24).

What are the key properties of N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide?

N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide has a molecular weight of 409.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 166211702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166211702 — identifiers, structure, computed properties (public domain)

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