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

C22H20F3N3O4 — CID 108934447

IUPAC2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C22H20F3N3O4/c1-21(2,3)28-18(30)15-8-7-13(10-16(15)19(28)31)17(29)26-11-12-5-4-6-14(9-12)27-20(32)22(23,24)25/h4-10H,11H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyBWMZOFWDXMNNCL-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.51
Rot. Bonds4

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

2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide (PubChem CID 108934447) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
PubChem CID108934447
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C22H20F3N3O4/c1-21(2,3)28-18(30)15-8-7-13(10-16(15)19(28)31)17(29)26-11-12-5-4-6-14(9-12)27-20(32)22(23,24)25/h4-10H,11H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyBWMZOFWDXMNNCL-UHFFFAOYSA-N
XLogP3.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934439
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766213
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
4-oxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pentanamide
CID 108934610
1,3-dioxo-2-propan-2-yl-N-[[3-(pyridine-3-carbonylamino)phenyl]methyl]isoindole-5-carboxamide
CID 108926281
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934541
N-[(3-chlorophenyl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 51158730
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide (CID 108934447) is 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)C(F)(F)F)c3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
The InChIKey is BWMZOFWDXMNNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-21(2,3)28-18(30)15-8-7-13(10-16(15)19(28)31)17(29)26-11-12-5-4-6-14(9-12)27-20(32)22(23,24)25/h4-10H,11H2,1-3H3,(H,26,29)(H,27,32).
What are the key properties of 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide?
2-tert-butyl-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 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 108934447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).