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

C20H18F4N2O2 — CID 176619418

IUPAC3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)CC1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C20H18F4N2O2/c1-10(2)6-16-17-14(19(28)26-16)4-3-5-15(17)25-18(27)11-7-12(20(22,23)24)9-13(21)8-11/h3-5,7-10,16H,6H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKRAZBBNDMBCEJM-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.93
Rot. Bonds4

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

3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 176619418) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID176619418
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)CC1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C20H18F4N2O2/c1-10(2)6-16-17-14(19(28)26-16)4-3-5-15(17)25-18(27)11-7-12(20(22,23)24)9-13(21)8-11/h3-5,7-10,16H,6H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKRAZBBNDMBCEJM-UHFFFAOYSA-N
XLogP4.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

LY-3381916
CID 132209614
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
N-(2,4-Dimethyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 2785144
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
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-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 176619418) is 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is CC(C)CC1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is KRAZBBNDMBCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c1-10(2)6-16-17-14(19(28)26-16)4-3-5-15(17)25-18(27)11-7-12(20(22,23)24)9-13(21)8-11/h3-5,7-10,16H,6H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 394.37 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(2-methylpropyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).