2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C26H19ClFN3O5 — CID 126385513

About 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126385513) has the molecular formula C26H19ClFN3O5 and a molecular weight of 507.91 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126385513
• Molecular Formula: C26H19ClFN3O5
• Molecular Weight: 507.91 g/mol
• Exact Mass: 507.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O
• InChI: InChI=1S/C26H19ClFN3O5/c1-15-6-2-5-9-21(15)31-25(34)17(24(33)30-26(31)35)12-16-10-11-22(18(27)13-16)36-14-23(32)29-20-8-4-3-7-19(20)28/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b17-12+
• InChIKey: CGIQAJMCGKZBTF-SFQUDFHCSA-N
• XLogP: 4.47
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.91
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126385513) is 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O.

What is the InChIKey of 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is CGIQAJMCGKZBTF-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H19ClFN3O5/c1-15-6-2-5-9-21(15)31-25(34)17(24(33)30-26(31)35)12-16-10-11-22(18(27)13-16)36-14-23(32)29-20-8-4-3-7-19(20)28/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b17-12+.

What are the key properties of 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 507.91 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126385513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).