3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H31F2N3O4 — CID 53354094

IUPAC3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6F)CC5)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H31F2N3O4/c33-23-7-8-24(27(34)16-23)22-11-13-36(14-12-22)17-20-3-1-4-21(15-20)19-41-29-6-2-5-25-26(29)18-37(32(25)40)28-9-10-30(38)35-31(28)39/h1-8,15-16,22,28H,9-14,17-19H2,(H,35,38,39)
InChIKeyJXYUPHUSUMXWQF-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.68
Rot. Bonds7

About 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53354094) has the molecular formula C32H31F2N3O4 and a molecular weight of 559.61 g/mol. Its IUPAC name is 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID53354094
Molecular FormulaC32H31F2N3O4
Molecular Weight559.61 g/mol
Exact Mass559.23
IUPAC Name3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6F)CC5)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H31F2N3O4/c33-23-7-8-24(27(34)16-23)22-11-13-36(14-12-22)17-20-3-1-4-21(15-20)19-41-29-6-2-5-25-26(29)18-37(32(25)40)28-9-10-30(38)35-31(28)39/h1-8,15-16,22,28H,9-14,17-19H2,(H,35,38,39)
InChIKeyJXYUPHUSUMXWQF-UHFFFAOYSA-N
XLogP4.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
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-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53354094) is 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6F)CC5)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JXYUPHUSUMXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O4/c33-23-7-8-24(27(34)16-23)22-11-13-36(14-12-22)17-20-3-1-4-21(15-20)19-41-29-6-2-5-25-26(29)18-37(32(25)40)28-9-10-30(38)35-31(28)39/h1-8,15-16,22,28H,9-14,17-19H2,(H,35,38,39).
What are the key properties of 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 559.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[3-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53354094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).