2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide

C25H20F3N3O4 — CID 26686954

IUPAC2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)14-29-22(33)16-8-1-2-11-19(16)30-20(32)12-5-13-31-23(34)17-9-3-6-15-7-4-10-18(21(15)17)24(31)35/h1-4,6-11H,5,12-14H2,(H,29,33)(H,30,32)
InChIKeyFIWGKGSZHULOKH-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide

2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 26686954) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID26686954
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)14-29-22(33)16-8-1-2-11-19(16)30-20(32)12-5-13-31-23(34)17-9-3-6-15-7-4-10-18(21(15)17)24(31)35/h1-4,6-11H,5,12-14H2,(H,29,33)(H,30,32)
InChIKeyFIWGKGSZHULOKH-UHFFFAOYSA-N
XLogP4.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933494
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
CID 5174194
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594242
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide (CID 26686954) is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is FIWGKGSZHULOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c26-25(27,28)14-29-22(33)16-8-1-2-11-19(16)30-20(32)12-5-13-31-23(34)17-9-3-6-15-7-4-10-18(21(15)17)24(31)35/h1-4,6-11H,5,12-14H2,(H,29,33)(H,30,32).
What are the key properties of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 483.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 26686954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).