4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C23H21F4N5O4 — CID 153473347

About 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 153473347) has the molecular formula C23H21F4N5O4 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide
• PubChem CID: 153473347
• Molecular Formula: C23H21F4N5O4
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide
• SMILES: CC(=O)N1CC2(C1)C(=O)N(c1ccc(/C(N)=N\O)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H21F4N5O4/c1-13(33)30-11-22(12-30)21(35)31(18-7-4-15(8-17(18)24)20(28)29-36)10-19(34)32(22)9-14-2-5-16(6-3-14)23(25,26)27/h2-8,36H,9-12H2,1H3,(H2,28,29)
• InChIKey: UKNGZQPNRQDOEI-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 153473347) is 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide is CC(=O)N1CC2(C1)C(=O)N(c1ccc(/C(N)=N\O)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide?

The InChIKey is UKNGZQPNRQDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4/c1-13(33)30-11-22(12-30)21(35)31(18-7-4-15(8-17(18)24)20(28)29-36)10-19(34)32(22)9-14-2-5-16(6-3-14)23(25,26)27/h2-8,36H,9-12H2,1H3,(H2,28,29).

What are the key properties of 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide?

4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 507.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 153473347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).