3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide

C22H12ClF5N2O2 — CID 166822633

IUPAC3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)c1cccc2c1C(c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C22H12ClF5N2O2/c23-17-5-4-11(24)9-16(17)19-18-14(2-1-3-15(18)21(32)30-19)20(31)29-13-7-10(22(26,27)28)6-12(25)8-13/h1-9,19H,(H,29,31)(H,30,32)
InChIKeyJSHUHAVYYVUGFR-UHFFFAOYSA-N
MW466.79 g/mol
LogP5.72
Rot. Bonds3

About 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide

3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide (PubChem CID 166822633) has the molecular formula C22H12ClF5N2O2 and a molecular weight of 466.79 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide
PubChem CID166822633
Molecular FormulaC22H12ClF5N2O2
Molecular Weight466.79 g/mol
Exact Mass466.05
IUPAC Name3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)c1cccc2c1C(c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C22H12ClF5N2O2/c23-17-5-4-11(24)9-16(17)19-18-14(2-1-3-15(18)21(32)30-19)20(31)29-13-7-10(22(26,27)28)6-12(25)8-13/h1-9,19H,(H,29,31)(H,30,32)
InChIKeyJSHUHAVYYVUGFR-UHFFFAOYSA-N
XLogP5.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329890
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
3-[3-chloro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329905
STING agonist-12
CID 137367538
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzamide
CID 44305248
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
CID 45271362
(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 166821975
2-cyclohexyl-N-(3-fluorophenyl)-3-oxoisoindoline-4-carboxamide
CID 15990932
N-(3-Chloro-2-methylphenyl)-3-(4-fluorophenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16022515
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-cyclohexylbenzamide
CID 44305544
N-(4-chloro-2-((1,3-dioxoisoindolin-2-yl)methyl)phenyl)-2-(trifluoromethyl)benzamide
CID 44441379
4-chloro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524396

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide (CID 166822633) is 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide is O=C(Nc1cc(F)cc(C(F)(F)F)c1)c1cccc2c1C(c1cc(F)ccc1Cl)NC2=O.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide?
The InChIKey is JSHUHAVYYVUGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF5N2O2/c23-17-5-4-11(24)9-16(17)19-18-14(2-1-3-15(18)21(32)30-19)20(31)29-13-7-10(22(26,27)28)6-12(25)8-13/h1-9,19H,(H,29,31)(H,30,32).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide?
3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide has a molecular weight of 466.79 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 166822633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).