2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C21H13F3N2O3 — CID 113202064

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)13-6-3-7-14(10-13)25-17(27)11-26-19(28)15-8-1-4-12-5-2-9-16(18(12)15)20(26)29/h1-10H,11H2,(H,25,27)
InChIKeyPTLBLCILDHHRAG-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.09
Rot. Bonds3

About 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 113202064) has the molecular formula C21H13F3N2O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID113202064
Molecular FormulaC21H13F3N2O3
Molecular Weight398.34 g/mol
Exact Mass398.09
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)13-6-3-7-14(10-13)25-17(27)11-26-19(28)15-8-1-4-12-5-2-9-16(18(12)15)20(26)29/h1-10H,11H2,(H,25,27)
InChIKeyPTLBLCILDHHRAG-UHFFFAOYSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one
CID 35794746
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113202215
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112779001
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 113202039
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 17129339
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2701790
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124713017
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 989246

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 113202064) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PTLBLCILDHHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3/c22-21(23,24)13-6-3-7-14(10-13)25-17(27)11-26-19(28)15-8-1-4-12-5-2-9-16(18(12)15)20(26)29/h1-10H,11H2,(H,25,27).
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 398.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 113202064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).