N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide

C22H20F3N3O4 — CID 176541740

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
SMILESO=C1CCC(N2CC3CC(CNC(=O)C4=C=CCC=C4C(F)(F)F)=CC=C3C2=O)C(=O)N1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)16-4-2-1-3-15(16)19(30)26-10-12-5-6-14-13(9-12)11-28(21(14)32)17-7-8-18(29)27-20(17)31/h1,4-6,13,17H,2,7-11H2,(H,26,30)(H,27,29,31)
InChIKeyYRMZLTVJCCCLIH-UHFFFAOYSA-N
MW447.41 g/mol
LogP1.60
Rot. Bonds4

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide (PubChem CID 176541740) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
PubChem CID176541740
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
SMILESO=C1CCC(N2CC3CC(CNC(=O)C4=C=CCC=C4C(F)(F)F)=CC=C3C2=O)C(=O)N1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)16-4-2-1-3-15(16)19(30)26-10-12-5-6-14-13(9-12)11-28(21(14)32)17-7-8-18(29)27-20(17)31/h1,4-6,13,17H,2,7-11H2,(H,26,30)(H,27,29,31)
InChIKeyYRMZLTVJCCCLIH-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216442
2-(2,6-Dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione
CID 135156643
3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 141245440
2-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-3a,4-dihydroisoindole-1,3-dione
CID 141738647
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 153045207
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 155677796
N-[2-[[(3R)-1-[1-[4-(cyclohexa-1,3-diene-1-carbonyl)piperazin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 158659261
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione
CID 163428703
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 163512365
4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
CID 166797565
2-(2,6-Dioxopiperidin-3-yl)-7-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 169634189
N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide
CID 170311756

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide (CID 176541740) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide is O=C1CCC(N2CC3CC(CNC(=O)C4=C=CCC=C4C(F)(F)F)=CC=C3C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide?
The InChIKey is YRMZLTVJCCCLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)16-4-2-1-3-15(16)19(30)26-10-12-5-6-14-13(9-12)11-28(21(14)32)17-7-8-18(29)27-20(17)31/h1,4-6,13,17H,2,7-11H2,(H,26,30)(H,27,29,31).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide is sourced from PubChem (CID 176541740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).