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

C25H18FN3O5 — CID 3651383

IUPACN-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1cccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O5/c26-17-9-11-18(12-10-17)27-22(30)15-34-20-8-4-5-16(13-20)14-21-23(31)28-25(33)29(24(21)32)19-6-2-1-3-7-19/h1-14H,15H2,(H,27,30)(H,28,31,33)
InChIKeyRKOQEYINXZVEGO-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.51
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 3651383) has the molecular formula C25H18FN3O5 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID3651383
Molecular FormulaC25H18FN3O5
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC NameN-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1cccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O5/c26-17-9-11-18(12-10-17)27-22(30)15-34-20-8-4-5-16(13-20)14-21-23(31)28-25(33)29(24(21)32)19-6-2-1-3-7-19/h1-14H,15H2,(H,27,30)(H,28,31,33)
InChIKeyRKOQEYINXZVEGO-UHFFFAOYSA-N
XLogP3.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.51
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-[3-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 121238145
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658
2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126267182
2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3380857
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126061941
2-[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126226138
N-(4-chlorophenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126232676
N-(4-methoxyphenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126389633
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126374371
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4236727

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 3651383) is N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1cccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is RKOQEYINXZVEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5/c26-17-9-11-18(12-10-17)27-22(30)15-34-20-8-4-5-16(13-20)14-21-23(31)28-25(33)29(24(21)32)19-6-2-1-3-7-19/h1-14H,15H2,(H,27,30)(H,28,31,33).
What are the key properties of N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 459.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 3651383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).