N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

C26H24BrFN2O5 — CID 46278261

IUPACN-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H24BrFN2O5/c1-33-22-10-16(11-23(34-2)25(22)35-3)21(30-14-15-6-4-5-7-18(15)26(30)32)13-24(31)29-20-9-8-17(27)12-19(20)28/h4-12,21H,13-14H2,1-3H3,(H,29,31)
InChIKeyBYGQGERQPANJIM-UHFFFAOYSA-N
MW543.39 g/mol
LogP5.34
Rot. Bonds8

About N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 46278261) has the molecular formula C26H24BrFN2O5 and a molecular weight of 543.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID46278261
Molecular FormulaC26H24BrFN2O5
Molecular Weight543.39 g/mol
Exact Mass542.09
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H24BrFN2O5/c1-33-22-10-16(11-23(34-2)25(22)35-3)21(30-14-15-6-4-5-7-18(15)26(30)32)13-24(31)29-20-9-8-17(27)12-19(20)28/h4-12,21H,13-14H2,1-3H3,(H,29,31)
InChIKeyBYGQGERQPANJIM-UHFFFAOYSA-N
XLogP5.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 46278261) is N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is BYGQGERQPANJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN2O5/c1-33-22-10-16(11-23(34-2)25(22)35-3)21(30-14-15-6-4-5-7-18(15)26(30)32)13-24(31)29-20-9-8-17(27)12-19(20)28/h4-12,21H,13-14H2,1-3H3,(H,29,31).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 543.39 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 46278261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).