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

C22H12BrClF4N2O3 — CID 166821771

IUPACN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H12BrClF4N2O3/c23-10-7-14-18(19(30-21(14)32)13-9-11(25)5-6-15(13)24)16(8-10)29-20(31)12-3-1-2-4-17(12)33-22(26,27)28/h1-9,19H,(H,29,31)(H,30,32)
InChIKeyGWHDCEWVZNITKY-UHFFFAOYSA-N
MW543.70 g/mol
LogP6.23
Rot. Bonds4

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

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 166821771) has the molecular formula C22H12BrClF4N2O3 and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID166821771
Molecular FormulaC22H12BrClF4N2O3
Molecular Weight543.70 g/mol
Exact Mass541.97
IUPAC NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H12BrClF4N2O3/c23-10-7-14-18(19(30-21(14)32)13-9-11(25)5-6-15(13)24)16(8-10)29-20(31)12-3-1-2-4-17(12)33-22(26,27)28/h1-9,19H,(H,29,31)(H,30,32)
InChIKeyGWHDCEWVZNITKY-UHFFFAOYSA-N
XLogP6.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 166821765
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-(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
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydroindole-1-carboxamide
CID 166821699
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-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide
CID 166822089
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-2,3-dihydroindole-1-carboxamide
CID 166822655
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 176620205

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide (CID 166821771) is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide is O=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is GWHDCEWVZNITKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClF4N2O3/c23-10-7-14-18(19(30-21(14)32)13-9-11(25)5-6-15(13)24)16(8-10)29-20(31)12-3-1-2-4-17(12)33-22(26,27)28/h1-9,19H,(H,29,31)(H,30,32).
What are the key properties of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide?
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 543.70 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 166821771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).