2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

C24H24F3N3O4 — CID 55643230

IUPAC2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(CN(CC)C(=O)C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C24H24F3N3O4/c1-3-5-11-30-21(32)18-10-9-16(13-19(18)22(30)33)20(31)28-17-8-6-7-15(12-17)14-29(4-2)23(34)24(25,26)27/h6-10,12-13H,3-5,11,14H2,1-2H3,(H,28,31)
InChIKeyHEGATLXTRSABTR-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.25
Rot. Bonds8

About 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55643230) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID55643230
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(CN(CC)C(=O)C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C24H24F3N3O4/c1-3-5-11-30-21(32)18-10-9-16(13-19(18)22(30)33)20(31)28-17-8-6-7-15(12-17)14-29(4-2)23(34)24(25,26)27/h6-10,12-13H,3-5,11,14H2,1-2H3,(H,28,31)
InChIKeyHEGATLXTRSABTR-UHFFFAOYSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
CID 31520702
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]furan-3-carboxamide
CID 43068696
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072127
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 5135886
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
CID 47047150
N-(4-amino-3,5-dichlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 27160971
1-[(2-chlorophenyl)methyl]-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-oxopyridine-3-carboxamide
CID 112822360
N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 25469263

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 55643230) is 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(CN(CC)C(=O)C(F)(F)F)c3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is HEGATLXTRSABTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-3-5-11-30-21(32)18-10-9-16(13-19(18)22(30)33)20(31)28-17-8-6-7-15(12-17)14-29(4-2)23(34)24(25,26)27/h6-10,12-13H,3-5,11,14H2,1-2H3,(H,28,31).
What are the key properties of 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55643230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).