N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide

C15H12F3N3O4 — CID 17479833

IUPACN-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCN1C(=O)C(=Cc2cccc(NC(=O)C(F)(F)F)c2)C(=O)N(C)C1=O
InChIInChI=1S/C15H12F3N3O4/c1-20-11(22)10(12(23)21(2)14(20)25)7-8-4-3-5-9(6-8)19-13(24)15(16,17)18/h3-7H,1-2H3,(H,19,24)
InChIKeyFGTGAPOEVQZVAJ-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.62
Rot. Bonds2

About N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 17479833) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID17479833
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC NameN-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCN1C(=O)C(=Cc2cccc(NC(=O)C(F)(F)F)c2)C(=O)N(C)C1=O
InChIInChI=1S/C15H12F3N3O4/c1-20-11(22)10(12(23)21(2)14(20)25)7-8-4-3-5-9(6-8)19-13(24)15(16,17)18/h3-7H,1-2H3,(H,19,24)
InChIKeyFGTGAPOEVQZVAJ-UHFFFAOYSA-N
XLogP1.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
CID 48550919
2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide
CID 46677979
N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 46697139
2,2,2-trifluoro-N-[3-(2-pyrimidin-4-ylethenyl)phenyl]acetamide
CID 127264780
propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
CID 46677880
N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
CID 46677978
1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 27112367
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
2,2,3-trifluoro-N-(3-formylphenyl)propanamide
CID 87575874
5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 172525595

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide (CID 17479833) is N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide is CN1C(=O)C(=Cc2cccc(NC(=O)C(F)(F)F)c2)C(=O)N(C)C1=O.
What is the InChIKey of N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is FGTGAPOEVQZVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-20-11(22)10(12(23)21(2)14(20)25)7-8-4-3-5-9(6-8)19-13(24)15(16,17)18/h3-7H,1-2H3,(H,19,24).
What are the key properties of N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 355.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 17479833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).