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

C25H17ClFN3O5 — CID 3380857

IUPAC2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H17ClFN3O5/c26-16-2-1-3-19(13-16)30-24(33)21(23(32)29-25(30)34)12-15-4-10-20(11-5-15)35-14-22(31)28-18-8-6-17(27)7-9-18/h1-13H,14H2,(H,28,31)(H,29,32,34)
InChIKeyNBRFPLRUOZRHAJ-UHFFFAOYSA-N
MW493.88 g/mol
LogP4.16
Rot. Bonds6

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

2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 3380857) has the molecular formula C25H17ClFN3O5 and a molecular weight of 493.88 g/mol. Its IUPAC name is 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID3380857
Molecular FormulaC25H17ClFN3O5
Molecular Weight493.88 g/mol
Exact Mass493.08
IUPAC Name2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H17ClFN3O5/c26-16-2-1-3-19(13-16)30-24(33)21(23(32)29-25(30)34)12-15-4-10-20(11-5-15)35-14-22(31)28-18-8-6-17(27)7-9-18/h1-13H,14H2,(H,28,31)(H,29,32,34)
InChIKeyNBRFPLRUOZRHAJ-UHFFFAOYSA-N
XLogP4.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 54.16
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'}

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Related Compounds

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
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740
N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 3651383
2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126388084
2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 2178747
N-(4-chlorophenyl)-2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126224312
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126061941
N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126228462
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385449
3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3298802
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-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051463

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 3380857) is 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is NBRFPLRUOZRHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O5/c26-16-2-1-3-19(13-16)30-24(33)21(23(32)29-25(30)34)12-15-4-10-20(11-5-15)35-14-22(31)28-18-8-6-17(27)7-9-18/h1-13H,14H2,(H,28,31)(H,29,32,34).
What are the key properties of 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 493.88 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3380857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).