2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide

C37H31F3N6O10 — CID 138556517

IUPAC2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESCC1(N2Cc3cc(CNC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)CCC(=O)NC1=O.NC(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H20F3N3O5.C14H11N3O5/c1-22(9-8-18(30)28-21(22)33)29-12-15-10-13(2-7-17(15)20(29)32)11-27-19(31)14-3-5-16(6-4-14)34-23(24,25)26;15-11(19)6-1-2-7-8(5-6)14(22)17(13(7)21)9-3-4-10(18)16-12(9)20/h2-7,10H,8-9,11-12H2,1H3,(H,27,31)(H,28,30,33);1-2,5,9H,3-4H2,(H2,15,19)(H,16,18,20)
InChIKeyZKCHCARUIWRKCK-UHFFFAOYSA-N
MW776.68 g/mol
LogP1.85
Rot. Bonds7

About 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide

2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 138556517) has the molecular formula C37H31F3N6O10 and a molecular weight of 776.68 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID138556517
Molecular FormulaC37H31F3N6O10
Molecular Weight776.68 g/mol
Exact Mass776.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESCC1(N2Cc3cc(CNC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)CCC(=O)NC1=O.NC(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H20F3N3O5.C14H11N3O5/c1-22(9-8-18(30)28-21(22)33)29-12-15-10-13(2-7-17(15)20(29)32)11-27-19(31)14-3-5-16(6-4-14)34-23(24,25)26;15-11(19)6-1-2-7-8(5-6)14(22)17(13(7)21)9-3-4-10(18)16-12(9)20/h2-7,10H,8-9,11-12H2,1H3,(H,27,31)(H,28,30,33);1-2,5,9H,3-4H2,(H2,15,19)(H,16,18,20)
InChIKeyZKCHCARUIWRKCK-UHFFFAOYSA-N
XLogP1.85
TPSA231.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.68
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide (CID 138556517) is 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide is CC1(N2Cc3cc(CNC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)CCC(=O)NC1=O.NC(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZKCHCARUIWRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5.C14H11N3O5/c1-22(9-8-18(30)28-21(22)33)29-12-15-10-13(2-7-17(15)20(29)32)11-27-19(31)14-3-5-16(6-4-14)34-23(24,25)26;15-11(19)6-1-2-7-8(5-6)14(22)17(13(7)21)9-3-4-10(18)16-12(9)20/h2-7,10H,8-9,11-12H2,1H3,(H,27,31)(H,28,30,33);1-2,5,9H,3-4H2,(H2,15,19)(H,16,18,20).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 776.68 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide;N-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 138556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).