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

C26H19ClFN3O5 — CID 126367497

IUPAC2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)cc1Cl
InChIInChI=1S/C26H19ClFN3O5/c1-15-2-9-19(13-22(15)27)31-25(34)21(24(33)30-26(31)35)12-16-3-10-20(11-4-16)36-14-23(32)29-18-7-5-17(28)6-8-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b21-12+
InChIKeyIOVPQPFIHNDATB-CIAFOILYSA-N
MW507.91 g/mol
LogP4.47
Rot. Bonds6

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

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126367497) has the molecular formula C26H19ClFN3O5 and a molecular weight of 507.91 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126367497
Molecular FormulaC26H19ClFN3O5
Molecular Weight507.91 g/mol
Exact Mass507.10
IUPAC Name2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)cc1Cl
InChIInChI=1S/C26H19ClFN3O5/c1-15-2-9-19(13-22(15)27)31-25(34)21(24(33)30-26(31)35)12-16-3-10-20(11-4-16)36-14-23(32)29-18-7-5-17(28)6-8-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b21-12+
InChIKeyIOVPQPFIHNDATB-CIAFOILYSA-N
XLogP4.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.91
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126273708
2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3380857
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126234185
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385613
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051463
2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 2178747
2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126254557
2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385951
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126259784
2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126266949
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126265917

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126367497) is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)cc1Cl.
What is the InChIKey of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is IOVPQPFIHNDATB-CIAFOILYSA-N. The full InChI is InChI=1S/C26H19ClFN3O5/c1-15-2-9-19(13-22(15)27)31-25(34)21(24(33)30-26(31)35)12-16-3-10-20(11-4-16)36-14-23(32)29-18-7-5-17(28)6-8-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b21-12+.
What are the key properties of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-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-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126367497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).