3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide

C19H12BrF2N3O3 — CID 56584348

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
SMILESN#CC(NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(F)cc1F
InChIInChI=1S/C19H12BrF2N3O3/c20-10-1-3-12-14(7-10)19(28)25(18(12)27)6-5-17(26)24-16(9-23)13-4-2-11(21)8-15(13)22/h1-4,7-8,16H,5-6H2,(H,24,26)
InChIKeyXLNHDFKLMCJDBX-UHFFFAOYSA-N
MW448.22 g/mol
LogP3.09
Rot. Bonds5

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide (PubChem CID 56584348) has the molecular formula C19H12BrF2N3O3 and a molecular weight of 448.22 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
PubChem CID56584348
Molecular FormulaC19H12BrF2N3O3
Molecular Weight448.22 g/mol
Exact Mass447.00
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
SMILESN#CC(NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(F)cc1F
InChIInChI=1S/C19H12BrF2N3O3/c20-10-1-3-12-14(7-10)19(28)25(18(12)27)6-5-17(26)24-16(9-23)13-4-2-11(21)8-15(13)22/h1-4,7-8,16H,5-6H2,(H,24,26)
InChIKeyXLNHDFKLMCJDBX-UHFFFAOYSA-N
XLogP3.09
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
CID 56585363
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 56584350
N-[cyano-(2,4-difluorophenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538103
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 55395254
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
CID 111751775
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]propanamide
CID 60573467
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide
CID 46828593
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-methylcyclobutyl)propanamide
CID 71909809

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide (CID 56584348) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide is N#CC(NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(F)cc1F.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
The InChIKey is XLNHDFKLMCJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N3O3/c20-10-1-3-12-14(7-10)19(28)25(18(12)27)6-5-17(26)24-16(9-23)13-4-2-11(21)8-15(13)22/h1-4,7-8,16H,5-6H2,(H,24,26).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide has a molecular weight of 448.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 56584348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).