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

C20H18BrFN2O3 — CID 55580584

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18BrFN2O3/c1-23(12-13-11-14(21)8-9-17(13)22)18(25)7-4-10-24-19(26)15-5-2-3-6-16(15)20(24)27/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyRDTBFVXUBBOMIN-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.62
Rot. Bonds6

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

N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (PubChem CID 55580584) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
PubChem CID55580584
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18BrFN2O3/c1-23(12-13-11-14(21)8-9-17(13)22)18(25)7-4-10-24-19(26)15-5-2-3-6-16(15)20(24)27/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyRDTBFVXUBBOMIN-UHFFFAOYSA-N
XLogP3.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide
CID 46654113
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbutanamide
CID 35701219
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 55580900
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
3-(benzenesulfonamido)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide
CID 55580381
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
N-(cyclopentylmethyl)-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 86868528
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 18118114
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide (CID 55580584) is N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is CN(Cc1cc(Br)ccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
The InChIKey is RDTBFVXUBBOMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-23(12-13-11-14(21)8-9-17(13)22)18(25)7-4-10-24-19(26)15-5-2-3-6-16(15)20(24)27/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide has a molecular weight of 433.28 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide is sourced from PubChem (CID 55580584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).