[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate

C22H18F3N3O6 — CID 164583960

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(F)c(OC(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H18F3N3O6/c23-15-4-3-13(8-17(15)34-21(24)25)26-22(32)33-10-11-1-2-12-9-28(20(31)14(12)7-11)16-5-6-18(29)27-19(16)30/h1-4,7-8,16,21H,5-6,9-10H2,(H,26,32)(H,27,29,30)
InChIKeyKVEYUGDKMKTKOP-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.94
Rot. Bonds6

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate (PubChem CID 164583960) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate
PubChem CID164583960
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(F)c(OC(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H18F3N3O6/c23-15-4-3-13(8-17(15)34-21(24)25)26-22(32)33-10-11-1-2-12-9-28(20(31)14(12)7-11)16-5-6-18(29)27-19(16)30/h1-4,7-8,16,21H,5-6,9-10H2,(H,26,32)(H,27,29,30)
InChIKeyKVEYUGDKMKTKOP-UHFFFAOYSA-N
XLogP2.94
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate (CID 164583960) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(F)c(OC(F)F)c4)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate?
The InChIKey is KVEYUGDKMKTKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c23-15-4-3-13(8-17(15)34-21(24)25)26-22(32)33-10-11-1-2-12-9-28(20(31)14(12)7-11)16-5-6-18(29)27-19(16)30/h1-4,7-8,16,21H,5-6,9-10H2,(H,26,32)(H,27,29,30).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate has a molecular weight of 477.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate is sourced from PubChem (CID 164583960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).