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

C22H11ClF6N2O2 — CID 166821786

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(F)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H11ClF6N2O2/c23-16-2-1-11(24)6-14(16)19-18-15(21(33)31-19)7-13(26)8-17(18)30-20(32)9-3-10(22(27,28)29)5-12(25)4-9/h1-8,19H,(H,30,32)(H,31,33)
InChIKeyKBBXSAHTHIRSAR-UHFFFAOYSA-N
MW484.78 g/mol
LogP5.86
Rot. Bonds3

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

N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821786) has the molecular formula C22H11ClF6N2O2 and a molecular weight of 484.78 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821786
Molecular FormulaC22H11ClF6N2O2
Molecular Weight484.78 g/mol
Exact Mass484.04
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(F)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H11ClF6N2O2/c23-16-2-1-11(24)6-14(16)19-18-15(21(33)31-19)7-13(26)8-17(18)30-20(32)9-3-10(22(27,28)29)5-12(25)4-9/h1-8,19H,(H,30,32)(H,31,33)
InChIKeyKBBXSAHTHIRSAR-UHFFFAOYSA-N
XLogP5.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.78
LogP ≤ 55.86
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
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 5329904
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
N-cyclopropyl-3-(4',4'-difluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)-4-methylbenzamide
CID 44250482
4-chloro-N-cyclopropyl-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-6-yl)benzamide
CID 44251367
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821786) is N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(F)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KBBXSAHTHIRSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF6N2O2/c23-16-2-1-11(24)6-14(16)19-18-15(21(33)31-19)7-13(26)8-17(18)30-20(32)9-3-10(22(27,28)29)5-12(25)4-9/h1-8,19H,(H,30,32)(H,31,33).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 484.78 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).