4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide

C18H12BrF3N2O3 — CID 30430903

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12BrF3N2O3/c19-9-3-4-10-11(8-9)18(27)24(17(10)26)7-1-2-14(25)23-13-6-5-12(20)15(21)16(13)22/h3-6,8H,1-2,7H2,(H,23,25)
InChIKeyNKZXVSUOSZZQKC-UHFFFAOYSA-N
MW441.20 g/mol
LogP3.88
Rot. Bonds5

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide (PubChem CID 30430903) has the molecular formula C18H12BrF3N2O3 and a molecular weight of 441.20 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
PubChem CID30430903
Molecular FormulaC18H12BrF3N2O3
Molecular Weight441.20 g/mol
Exact Mass440.00
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12BrF3N2O3/c19-9-3-4-10-11(8-9)18(27)24(17(10)26)7-1-2-14(25)23-13-6-5-12(20)15(21)16(13)22/h3-6,8H,1-2,7H2,(H,23,25)
InChIKeyNKZXVSUOSZZQKC-UHFFFAOYSA-N
XLogP3.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-chloro-2-methylphenyl)butanamide
CID 30427994
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375205
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
CID 108730221
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55677050
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide (CID 30430903) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide?
The InChIKey is NKZXVSUOSZZQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2O3/c19-9-3-4-10-11(8-9)18(27)24(17(10)26)7-1-2-14(25)23-13-6-5-12(20)15(21)16(13)22/h3-6,8H,1-2,7H2,(H,23,25).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide has a molecular weight of 441.20 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide is sourced from PubChem (CID 30430903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).