4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide

C20H15BrF3N3O4 — CID 108933151

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H15BrF3N3O4/c21-11-3-8-14-15(10-11)18(30)27(17(14)29)9-1-2-16(28)25-12-4-6-13(7-5-12)26-19(31)20(22,23)24/h3-8,10H,1-2,9H2,(H,25,28)(H,26,31)
InChIKeyIILKVYPIWXEJLP-UHFFFAOYSA-N
MW498.26 g/mol
LogP3.96
Rot. Bonds6

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide (PubChem CID 108933151) has the molecular formula C20H15BrF3N3O4 and a molecular weight of 498.26 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
PubChem CID108933151
Molecular FormulaC20H15BrF3N3O4
Molecular Weight498.26 g/mol
Exact Mass497.02
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H15BrF3N3O4/c21-11-3-8-14-15(10-11)18(30)27(17(14)29)9-1-2-16(28)25-12-4-6-13(7-5-12)26-19(31)20(22,23)24/h3-8,10H,1-2,9H2,(H,25,28)(H,26,31)
InChIKeyIILKVYPIWXEJLP-UHFFFAOYSA-N
XLogP3.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 53.96
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-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
CID 30430903
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933494
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
CID 108730221
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 39727631
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide (CID 108933151) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The InChIKey is IILKVYPIWXEJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O4/c21-11-3-8-14-15(10-11)18(30)27(17(14)29)9-1-2-16(28)25-12-4-6-13(7-5-12)26-19(31)20(22,23)24/h3-8,10H,1-2,9H2,(H,25,28)(H,26,31).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide has a molecular weight of 498.26 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide is sourced from PubChem (CID 108933151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).