N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide

C19H19F3N4O4 — CID 167768063

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide
SMILESO=C1CCC(N2Cc3cc(NC(=O)N4CC(CC(F)(F)F)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H19F3N4O4/c20-19(21,22)6-10-7-25(8-10)18(30)23-12-1-2-13-11(5-12)9-26(17(13)29)14-3-4-15(27)24-16(14)28/h1-2,5,10,14H,3-4,6-9H2,(H,23,30)(H,24,27,28)
InChIKeyORMAHEHRCZJQFS-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.86
Rot. Bonds3

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide (PubChem CID 167768063) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide
PubChem CID167768063
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide
SMILESO=C1CCC(N2Cc3cc(NC(=O)N4CC(CC(F)(F)F)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H19F3N4O4/c20-19(21,22)6-10-7-25(8-10)18(30)23-12-1-2-13-11(5-12)9-26(17(13)29)14-3-4-15(27)24-16(14)28/h1-2,5,10,14H,3-4,6-9H2,(H,23,30)(H,24,27,28)
InChIKeyORMAHEHRCZJQFS-UHFFFAOYSA-N
XLogP1.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide (CID 167768063) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide is O=C1CCC(N2Cc3cc(NC(=O)N4CC(CC(F)(F)F)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide?
The InChIKey is ORMAHEHRCZJQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c20-19(21,22)6-10-7-25(8-10)18(30)23-12-1-2-13-11(5-12)9-26(17(13)29)14-3-4-15(27)24-16(14)28/h1-2,5,10,14H,3-4,6-9H2,(H,23,30)(H,24,27,28).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide has a molecular weight of 424.38 g/mol, XLogP of 1.86, 3 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-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide is sourced from PubChem (CID 167768063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).