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

C23H11BrF8N2O2 — CID 176619441

IUPACN-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1C(F)(F)F)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H11BrF8N2O2/c24-11-6-15-18(19(34-21(15)36)14-8-12(25)1-2-16(14)23(30,31)32)17(7-11)33-20(35)9-3-10(22(27,28)29)5-13(26)4-9/h1-8,19H,(H,33,35)(H,34,36)
InChIKeyYRZNGIQPLCXRGE-UHFFFAOYSA-N
MW579.24 g/mol
LogP6.85
Rot. Bonds3

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

N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619441) has the molecular formula C23H11BrF8N2O2 and a molecular weight of 579.24 g/mol. Its IUPAC name is N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619441
Molecular FormulaC23H11BrF8N2O2
Molecular Weight579.24 g/mol
Exact Mass577.99
IUPAC NameN-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1C(F)(F)F)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H11BrF8N2O2/c24-11-6-15-18(19(34-21(15)36)14-8-12(25)1-2-16(14)23(30,31)32)17(7-11)33-20(35)9-3-10(22(27,28)29)5-13(26)4-9/h1-8,19H,(H,33,35)(H,34,36)
InChIKeyYRZNGIQPLCXRGE-UHFFFAOYSA-N
XLogP6.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.24
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3S)-6-bromo-3-(2,3-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821655
N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822701
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]-4-fluoro-3-(trifluoromethyl)benzamide
CID 166821765
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[3-(2-chloro-5-fluorophenyl)-6-(3-hydroxyoxetan-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619759
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619552
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1,3-thiazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822746
N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619648

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619441) is N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(Br)cc2c1C(c1cc(F)ccc1C(F)(F)F)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is YRZNGIQPLCXRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrF8N2O2/c24-11-6-15-18(19(34-21(15)36)14-8-12(25)1-2-16(14)23(30,31)32)17(7-11)33-20(35)9-3-10(22(27,28)29)5-13(26)4-9/h1-8,19H,(H,33,35)(H,34,36).
What are the key properties of N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 579.24 g/mol, XLogP of 6.85, 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-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).