N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H17F3N4O4 — CID 44539603

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)c4ccc(C(F)(F)F)nc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)16-5-2-12(9-25-16)18(30)26-8-11-1-3-14-13(7-11)10-28(20(14)32)15-4-6-17(29)27-19(15)31/h1-3,5,7,9,15H,4,6,8,10H2,(H,26,30)(H,27,29,31)
InChIKeyMJWQBBHHXVCZBN-UHFFFAOYSA-N
MW446.39 g/mol
LogP1.79
Rot. Bonds4

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 44539603) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID44539603
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)c4ccc(C(F)(F)F)nc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)16-5-2-12(9-25-16)18(30)26-8-11-1-3-14-13(7-11)10-28(20(14)32)15-4-6-17(29)27-19(15)31/h1-3,5,7,9,15H,4,6,8,10H2,(H,26,30)(H,27,29,31)
InChIKeyMJWQBBHHXVCZBN-UHFFFAOYSA-N
XLogP1.79
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 44539603) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C1CCC(N2Cc3cc(CNC(=O)c4ccc(C(F)(F)F)nc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MJWQBBHHXVCZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)16-5-2-12(9-25-16)18(30)26-8-11-1-3-14-13(7-11)10-28(20(14)32)15-4-6-17(29)27-19(15)31/h1-3,5,7,9,15H,4,6,8,10H2,(H,26,30)(H,27,29,31).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 44539603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).