2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide

C19H16F4N2O3 — CID 46485651

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O3/c20-12-4-3-11(13(6-12)19(21,22)23)7-24-14(26)8-25-17(27)15-9-1-2-10(5-9)16(15)18(25)28/h1-4,6,9-10,15-16H,5,7-8H2,(H,24,26)
InChIKeyWRQSDBPZBXPJDP-UHFFFAOYSA-N
MW396.34 g/mol
LogP2.27
Rot. Bonds4

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 46485651) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID46485651
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O3/c20-12-4-3-11(13(6-12)19(21,22)23)7-24-14(26)8-25-17(27)15-9-1-2-10(5-9)16(15)18(25)28/h1-4,6,9-10,15-16H,5,7-8H2,(H,24,26)
InChIKeyWRQSDBPZBXPJDP-UHFFFAOYSA-N
XLogP2.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 167956870
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334020
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121363
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide
CID 136535406
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904461
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 98407874
2-(3-ethylpiperidin-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 78897691
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 120761724

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 46485651) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is WRQSDBPZBXPJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-12-4-3-11(13(6-12)19(21,22)23)7-24-14(26)8-25-17(27)15-9-1-2-10(5-9)16(15)18(25)28/h1-4,6,9-10,15-16H,5,7-8H2,(H,24,26).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 396.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46485651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).