[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate

C25H25F2N5O5 — CID 164584354

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(N5CCCC(F)(F)C5)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H25F2N5O5/c26-25(27)8-1-9-31(14-25)20-6-4-17(11-28-20)29-24(36)37-13-15-2-3-16-12-32(23(35)18(16)10-15)19-5-7-21(33)30-22(19)34/h2-4,6,10-11,19H,1,5,7-9,12-14H2,(H,29,36)(H,30,33,34)
InChIKeyYGXJUGFKVBAQDE-UHFFFAOYSA-N
MW513.50 g/mol
LogP2.83
Rot. Bonds5

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

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate (PubChem CID 164584354) has the molecular formula C25H25F2N5O5 and a molecular weight of 513.50 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate
PubChem CID164584354
Molecular FormulaC25H25F2N5O5
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(N5CCCC(F)(F)C5)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H25F2N5O5/c26-25(27)8-1-9-31(14-25)20-6-4-17(11-28-20)29-24(36)37-13-15-2-3-16-12-32(23(35)18(16)10-15)19-5-7-21(33)30-22(19)34/h2-4,6,10-11,19H,1,5,7-9,12-14H2,(H,29,36)(H,30,33,34)
InChIKeyYGXJUGFKVBAQDE-UHFFFAOYSA-N
XLogP2.83
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate (CID 164584354) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(N5CCCC(F)(F)C5)nc4)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate?
The InChIKey is YGXJUGFKVBAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O5/c26-25(27)8-1-9-31(14-25)20-6-4-17(11-28-20)29-24(36)37-13-15-2-3-16-12-32(23(35)18(16)10-15)19-5-7-21(33)30-22(19)34/h2-4,6,10-11,19H,1,5,7-9,12-14H2,(H,29,36)(H,30,33,34).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate has a molecular weight of 513.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 164584354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).