N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide

C22H11BrClF5N2O2 — CID 166821765

IUPACN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H11BrClF5N2O2/c23-10-6-13-18(19(31-21(13)33)12-8-11(25)2-3-15(12)24)17(7-10)30-20(32)9-1-4-16(26)14(5-9)22(27,28)29/h1-8,19H,(H,30,32)(H,31,33)
InChIKeyAZZSXXYEMBQVGV-UHFFFAOYSA-N
MW545.69 g/mol
LogP6.48
Rot. Bonds3

About N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 166821765) has the molecular formula C22H11BrClF5N2O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID166821765
Molecular FormulaC22H11BrClF5N2O2
Molecular Weight545.69 g/mol
Exact Mass543.96
IUPAC NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H11BrClF5N2O2/c23-10-6-13-18(19(31-21(13)33)12-8-11(25)2-3-15(12)24)17(7-10)30-20(32)9-1-4-16(26)14(5-9)22(27,28)29/h1-8,19H,(H,30,32)(H,31,33)
InChIKeyAZZSXXYEMBQVGV-UHFFFAOYSA-N
XLogP6.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,5-dichloro-3-fluorobenzamide
CID 166822504
N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide
CID 176619492
N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619441
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
CID 166821771
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide
CID 176618794
(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176619234
(1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176620190
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]morpholine-4-carboxamide
CID 166821574
N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
CID 176620101
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822701

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 166821765) is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is AZZSXXYEMBQVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrClF5N2O2/c23-10-6-13-18(19(31-21(13)33)12-8-11(25)2-3-15(12)24)17(7-10)30-20(32)9-1-4-16(26)14(5-9)22(27,28)29/h1-8,19H,(H,30,32)(H,31,33).
What are the key properties of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 545.69 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).