3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H21F2N3O4 — CID 170384962

IUPAC3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCC(CO)C(F)(F)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H21F2N3O4/c20-19(21)10-23(6-5-12(19)9-25)13-2-1-11-8-24(18(28)14(11)7-13)15-3-4-16(26)22-17(15)27/h1-2,7,12,15,25H,3-6,8-10H2,(H,22,26,27)
InChIKeyXFSODNNPLHTHFG-UHFFFAOYSA-N
MW393.39 g/mol
LogP0.90
Rot. Bonds3

About 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170384962) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170384962
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCC(CO)C(F)(F)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H21F2N3O4/c20-19(21)10-23(6-5-12(19)9-25)13-2-1-11-8-24(18(28)14(11)7-13)15-3-4-16(26)22-17(15)27/h1-2,7,12,15,25H,3-6,8-10H2,(H,22,26,27)
InChIKeyXFSODNNPLHTHFG-UHFFFAOYSA-N
XLogP0.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 178005677
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-(3-tert-butylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504339
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid
CID 176892116
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170384962) is 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CCC(CO)C(F)(F)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XFSODNNPLHTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c20-19(21)10-23(6-5-12(19)9-25)13-2-1-11-8-24(18(28)14(11)7-13)15-3-4-16(26)22-17(15)27/h1-2,7,12,15,25H,3-6,8-10H2,(H,22,26,27).
What are the key properties of 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 393.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170384962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).