4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide

C20H17BrClFN2O3 — CID 46654113

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C20H17BrClFN2O3/c1-24(11-15-16(22)4-2-5-17(15)23)18(26)6-3-9-25-19(27)13-8-7-12(21)10-14(13)20(25)28/h2,4-5,7-8,10H,3,6,9,11H2,1H3
InChIKeyKSZCHOWROJDEAA-UHFFFAOYSA-N
MW467.72 g/mol
LogP4.28
Rot. Bonds6

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide (PubChem CID 46654113) has the molecular formula C20H17BrClFN2O3 and a molecular weight of 467.72 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide
PubChem CID46654113
Molecular FormulaC20H17BrClFN2O3
Molecular Weight467.72 g/mol
Exact Mass466.01
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C20H17BrClFN2O3/c1-24(11-15-16(22)4-2-5-17(15)23)18(26)6-3-9-25-19(27)13-8-7-12(21)10-14(13)20(25)28/h2,4-5,7-8,10H,3,6,9,11H2,1H3
InChIKeyKSZCHOWROJDEAA-UHFFFAOYSA-N
XLogP4.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide (CID 46654113) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide is CN(Cc1c(F)cccc1Cl)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide?
The InChIKey is KSZCHOWROJDEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClFN2O3/c1-24(11-15-16(22)4-2-5-17(15)23)18(26)6-3-9-25-19(27)13-8-7-12(21)10-14(13)20(25)28/h2,4-5,7-8,10H,3,6,9,11H2,1H3.
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide has a molecular weight of 467.72 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 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-chloro-6-fluorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 46654113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).