3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea

C22H20F2N4O4 — CID 91143363

IUPAC3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c(O)n(C3CCC(=O)NC3=O)cc12)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N4O4/c1-27(22(32)25-15-8-13(23)7-14(24)9-15)10-12-3-2-4-16-17(12)11-28(21(16)31)18-5-6-19(29)26-20(18)30/h2-4,7-9,11,18,31H,5-6,10H2,1H3,(H,25,32)(H,26,29,30)
InChIKeyRGXIBPRLWLLINV-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.27
Rot. Bonds4

About 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea

3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea (PubChem CID 91143363) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea
PubChem CID91143363
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c(O)n(C3CCC(=O)NC3=O)cc12)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N4O4/c1-27(22(32)25-15-8-13(23)7-14(24)9-15)10-12-3-2-4-16-17(12)11-28(21(16)31)18-5-6-19(29)26-20(18)30/h2-4,7-9,11,18,31H,5-6,10H2,1H3,(H,25,32)(H,26,29,30)
InChIKeyRGXIBPRLWLLINV-UHFFFAOYSA-N
XLogP3.27
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.27
H-Bond Donors ≤ 53
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 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea (CID 91143363) is 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea is CN(Cc1cccc2c(O)n(C3CCC(=O)NC3=O)cc12)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea?
The InChIKey is RGXIBPRLWLLINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-27(22(32)25-15-8-13(23)7-14(24)9-15)10-12-3-2-4-16-17(12)11-28(21(16)31)18-5-6-19(29)26-20(18)30/h2-4,7-9,11,18,31H,5-6,10H2,1H3,(H,25,32)(H,26,29,30).
What are the key properties of 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea?
3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea has a molecular weight of 442.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 91143363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).