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

C22H17F4N3O6 — CID 164584206

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4cccc(OC(F)(F)F)c4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H17F4N3O6/c23-18-14(2-1-3-16(18)35-22(24,25)26)27-21(33)34-10-11-4-5-12-9-29(20(32)13(12)8-11)15-6-7-17(30)28-19(15)31/h1-5,8,15H,6-7,9-10H2,(H,27,33)(H,28,30,31)
InChIKeyHBURBIQELBMUMW-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-3-(trifluoromethoxy)phenyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate (PubChem CID 164584206) 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-3-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate
PubChem CID164584206
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-3-(trifluoromethoxy)phenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4cccc(OC(F)(F)F)c4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H17F4N3O6/c23-18-14(2-1-3-16(18)35-22(24,25)26)27-21(33)34-10-11-4-5-12-9-29(20(32)13(12)8-11)15-6-7-17(30)28-19(15)31/h1-5,8,15H,6-7,9-10H2,(H,27,33)(H,28,30,31)
InChIKeyHBURBIQELBMUMW-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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Related Compounds

[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate
CID 174303636
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 164584017
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate
CID 164584024
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3,5-dimethylphenyl)carbamate
CID 164584178
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(2,2-difluorocyclopropyl)oxyphenyl]carbamate
CID 164583893
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-iodoiodanuidylcarbamate
CID 166074298
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-pyridin-3-ylcarbamate
CID 166074247
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 164583864
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate
CID 164584006
3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide
CID 166074515
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(6-phenyl-3-pyridinyl)carbamate
CID 164584253

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-3-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate (CID 164584206) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(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-3-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)Nc4cccc(OC(F)(F)F)c4F)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-3-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is HBURBIQELBMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O6/c23-18-14(2-1-3-16(18)35-22(24,25)26)27-21(33)34-10-11-4-5-12-9-29(20(32)13(12)8-11)15-6-7-17(30)28-19(15)31/h1-5,8,15H,6-7,9-10H2,(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-3-(trifluoromethoxy)phenyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(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-3-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 164584206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).