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

C23H13F4N3O2 — CID 166821646

IUPACN-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cccc(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)c1
InChIInChI=1S/C23H13F4N3O2/c24-16-9-14(8-15(10-16)23(25,26)27)21(31)29-18-6-2-5-17-19(18)20(30-22(17)32)13-4-1-3-12(7-13)11-28/h1-10,20H,(H,29,31)(H,30,32)
InChIKeyWTCGQONICKOALA-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.80
Rot. Bonds3

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

N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821646) has the molecular formula C23H13F4N3O2 and a molecular weight of 439.37 g/mol. Its IUPAC name is N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821646
Molecular FormulaC23H13F4N3O2
Molecular Weight439.37 g/mol
Exact Mass439.09
IUPAC NameN-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cccc(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)c1
InChIInChI=1S/C23H13F4N3O2/c24-16-9-14(8-15(10-16)23(25,26)27)21(31)29-18-6-2-5-17-19(18)20(30-22(17)32)13-4-1-3-12(7-13)11-28/h1-10,20H,(H,29,31)(H,30,32)
InChIKeyWTCGQONICKOALA-UHFFFAOYSA-N
XLogP4.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329894
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
3-[3-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329899
3-[2-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329900
3-[2-methyl-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329902
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 5329904
N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)benzamide
CID 44250342
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
CID 5329903

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821646) is N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1cccc(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)c1.
What is the InChIKey of N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is WTCGQONICKOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O2/c24-16-9-14(8-15(10-16)23(25,26)27)21(31)29-18-6-2-5-17-19(18)20(30-22(17)32)13-4-1-3-12(7-13)11-28/h1-10,20H,(H,29,31)(H,30,32).
What are the key properties of N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 439.37 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).