2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide

C22H20F3N3O4 — CID 108934439

IUPAC2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
SMILESCC(C)CN1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C22H20F3N3O4/c1-12(2)11-28-19(30)16-7-6-14(9-17(16)20(28)31)18(29)26-10-13-4-3-5-15(8-13)27-21(32)22(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,29)(H,27,32)
InChIKeyZLOYYIZCGJWMJZ-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.37
Rot. Bonds6

About 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide

2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide (PubChem CID 108934439) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
PubChem CID108934439
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
SMILESCC(C)CN1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C22H20F3N3O4/c1-12(2)11-28-19(30)16-7-6-14(9-17(16)20(28)31)18(29)26-10-13-4-3-5-15(8-13)27-21(32)22(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,29)(H,27,32)
InChIKeyZLOYYIZCGJWMJZ-UHFFFAOYSA-N
XLogP3.37
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide with MolForge

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Related Compounds

2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934447
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
N-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9321369
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
1,3-dioxo-2-propan-2-yl-N-[[3-(pyridine-3-carbonylamino)phenyl]methyl]isoindole-5-carboxamide
CID 108926281
N-tert-butyl-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320739
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
4-oxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pentanamide
CID 108934610
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730
2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]isoindole-5-carboxamide
CID 108933259

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide (CID 108934439) is 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide is CC(C)CN1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)C(F)(F)F)c3)cc2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
The InChIKey is ZLOYYIZCGJWMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-12(2)11-28-19(30)16-7-6-14(9-17(16)20(28)31)18(29)26-10-13-4-3-5-15(8-13)27-21(32)22(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,29)(H,27,32).
What are the key properties of 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 108934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).