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

C22H12ClF5N2O2 — CID 166821631

IUPACN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12ClF5N2O2/c23-16-5-4-12(24)9-15(16)19-18-14(21(32)30-19)2-1-3-17(18)29-20(31)10-6-11(22(26,27)28)8-13(25)7-10/h1-9,19H,(H,29,31)(H,30,32)/t19-/m0/s1
InChIKeyQGQRZKIBHNMACV-IBGZPJMESA-N
MW466.79 g/mol
LogP5.72
Rot. Bonds3

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821631) has the molecular formula C22H12ClF5N2O2 and a molecular weight of 466.79 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821631
Molecular FormulaC22H12ClF5N2O2
Molecular Weight466.79 g/mol
Exact Mass466.05
IUPAC NameN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12ClF5N2O2/c23-16-5-4-12(24)9-15(16)19-18-14(21(32)30-19)2-1-3-17(18)29-20(31)10-6-11(22(26,27)28)8-13(25)7-10/h1-9,19H,(H,29,31)(H,30,32)/t19-/m0/s1
InChIKeyQGQRZKIBHNMACV-IBGZPJMESA-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
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-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821631) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is QGQRZKIBHNMACV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H12ClF5N2O2/c23-16-5-4-12(24)9-15(16)19-18-14(21(32)30-19)2-1-3-17(18)29-20(31)10-6-11(22(26,27)28)8-13(25)7-10/h1-9,19H,(H,29,31)(H,30,32)/t19-/m0/s1.
What are the key properties of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide 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 N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).