3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H27F3N4O3 — CID 171530161

IUPAC3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C4CCN(C5CCNCC5(F)F)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C23H27F3N4O3/c24-20-14(13-6-9-29(10-7-13)18-5-8-27-12-23(18,25)26)1-2-15-16(20)11-30(22(15)33)17-3-4-19(31)28-21(17)32/h1-2,13,17-18,27H,3-12H2,(H,28,31,32)
InChIKeyALBACRZDIAORPY-UHFFFAOYSA-N
MW464.49 g/mol
LogP1.76
Rot. Bonds3

About 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171530161) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171530161
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C4CCN(C5CCNCC5(F)F)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C23H27F3N4O3/c24-20-14(13-6-9-29(10-7-13)18-5-8-27-12-23(18,25)26)1-2-15-16(20)11-30(22(15)33)17-3-4-19(31)28-21(17)32/h1-2,13,17-18,27H,3-12H2,(H,28,31,32)
InChIKeyALBACRZDIAORPY-UHFFFAOYSA-N
XLogP1.76
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166077348
(3R)-3-[6-[(4R)-3,3-dimethyl-1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166077406
3-[7-[[(3,3-difluoropiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725478
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137576
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 170650536
3-[3-oxo-7-(4-piperidin-4-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
3-[7-fluoro-4-methyl-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166077371
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171530161) is 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C4CCN(C5CCNCC5(F)F)CC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ALBACRZDIAORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c24-20-14(13-6-9-29(10-7-13)18-5-8-27-12-23(18,25)26)1-2-15-16(20)11-30(22(15)33)17-3-4-19(31)28-21(17)32/h1-2,13,17-18,27H,3-12H2,(H,28,31,32).
What are the key properties of 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 464.49 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171530161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).