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

C25H16ClF2N3O5 — CID 126382880

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

2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126382880) has the molecular formula C25H16ClF2N3O5 and a molecular weight of 511.87 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126382880
• Molecular Formula: C25H16ClF2N3O5
• Molecular Weight: 511.87 g/mol
• Exact Mass: 511.07
• IUPAC Name: 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccccc1F
• InChI: InChI=1S/C25H16ClF2N3O5/c26-15-5-10-21(36-13-22(32)29-20-4-2-1-3-19(20)28)14(11-15)12-18-23(33)30-25(35)31(24(18)34)17-8-6-16(27)7-9-17/h1-12H,13H2,(H,29,32)(H,30,33,35)/b18-12+
• InChIKey: NMQBIKKZEQLIKG-LDADJPATSA-N
• XLogP: 4.30
• 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	511.87
LogP ≤ 5	4.30
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-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126382880) is 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccccc1F.

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

The InChIKey is NMQBIKKZEQLIKG-LDADJPATSA-N. The full InChI is InChI=1S/C25H16ClF2N3O5/c26-15-5-10-21(36-13-22(32)29-20-4-2-1-3-19(20)28)14(11-15)12-18-23(33)30-25(35)31(24(18)34)17-8-6-16(27)7-9-17/h1-12H,13H2,(H,29,32)(H,30,33,35)/b18-12+.

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

2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 511.87 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126382880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).