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

C27H21ClFN3O5 — CID 126386350

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

2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126386350) has the molecular formula C27H21ClFN3O5 and a molecular weight of 521.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126386350
• Molecular Formula: C27H21ClFN3O5
• Molecular Weight: 521.93 g/mol
• Exact Mass: 521.12
• IUPAC Name: 2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)ccc3OCC(=O)Nc3ccccc3F)C2=O)cc1C
• InChI: InChI=1S/C27H21ClFN3O5/c1-15-7-9-19(11-16(15)2)32-26(35)20(25(34)31-27(32)36)13-17-12-18(28)8-10-23(17)37-14-24(33)30-22-6-4-3-5-21(22)29/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-13-
• InChIKey: JNNFBBABQMYSTD-MOSHPQCFSA-N
• XLogP: 4.78
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.93
LogP ≤ 5	4.78
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-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126386350) is 2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-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-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)ccc3OCC(=O)Nc3ccccc3F)C2=O)cc1C.

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

The InChIKey is JNNFBBABQMYSTD-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H21ClFN3O5/c1-15-7-9-19(11-16(15)2)32-26(35)20(25(34)31-27(32)36)13-17-12-18(28)8-10-23(17)37-14-24(33)30-22-6-4-3-5-21(22)29/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-13-.

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

2-[4-chloro-2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 521.93 g/mol, XLogP of 4.78, 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-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126386350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).