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

C22H17F4N3O6 — CID 164584012

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(OC(F)(F)F)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H17F4N3O6/c23-15-8-13(35-22(24,25)26)3-4-16(15)27-21(33)34-10-11-1-2-12-9-29(20(32)14(12)7-11)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10H2,(H,27,33)(H,28,30,31)
InChIKeyQAWORMUPJNWXIY-UHFFFAOYSA-N
MW495.39 g/mol
LogP3.23
Rot. Bonds5

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

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 164584012) has the molecular formula C22H17F4N3O6 and a molecular weight of 495.39 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate
PubChem CID164584012
Molecular FormulaC22H17F4N3O6
Molecular Weight495.39 g/mol
Exact Mass495.11
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(OC(F)(F)F)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H17F4N3O6/c23-15-8-13(35-22(24,25)26)3-4-16(15)27-21(33)34-10-11-1-2-12-9-29(20(32)14(12)7-11)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10H2,(H,27,33)(H,28,30,31)
InChIKeyQAWORMUPJNWXIY-UHFFFAOYSA-N
XLogP3.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 53.23
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-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate (CID 164584012) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(OC(F)(F)F)cc4F)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is QAWORMUPJNWXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O6/c23-15-8-13(35-22(24,25)26)3-4-16(15)27-21(33)34-10-11-1-2-12-9-29(20(32)14(12)7-11)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10H2,(H,27,33)(H,28,30,31).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 495.39 g/mol, XLogP of 3.23, 5 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-[2-fluoro-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 164584012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).