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

C21H19BrF2N2O4 — CID 55722387

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C21H19BrF2N2O4/c1-12(13-4-2-5-15(10-13)30-21(23)24)25-18(27)6-3-9-26-19(28)16-8-7-14(22)11-17(16)20(26)29/h2,4-5,7-8,10-12,21H,3,6,9H2,1H3,(H,25,27)
InChIKeyGOWCFADAAYLJEG-UHFFFAOYSA-N
MW481.29 g/mol
LogP4.30
Rot. Bonds8

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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide (PubChem CID 55722387) has the molecular formula C21H19BrF2N2O4 and a molecular weight of 481.29 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
PubChem CID55722387
Molecular FormulaC21H19BrF2N2O4
Molecular Weight481.29 g/mol
Exact Mass480.05
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C21H19BrF2N2O4/c1-12(13-4-2-5-15(10-13)30-21(23)24)25-18(27)6-3-9-26-19(28)16-8-7-14(22)11-17(16)20(26)29/h2,4-5,7-8,10-12,21H,3,6,9H2,1H3,(H,25,27)
InChIKeyGOWCFADAAYLJEG-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
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-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide
CID 46828593
2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46487110
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 51729577
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55385257
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
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(3-methylphenoxy)butanamide
CID 46469859
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
5-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylpentanamide
CID 82013441
4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
CID 46413663
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]butanamide
CID 55477930

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide (CID 55722387) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide is CC(NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide?
The InChIKey is GOWCFADAAYLJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O4/c1-12(13-4-2-5-15(10-13)30-21(23)24)25-18(27)6-3-9-26-19(28)16-8-7-14(22)11-17(16)20(26)29/h2,4-5,7-8,10-12,21H,3,6,9H2,1H3,(H,25,27).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide has a molecular weight of 481.29 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 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-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide is sourced from PubChem (CID 55722387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).