4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H29F2N3O5 — CID 58389296

IUPAC4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C32H29F2N3O5/c33-22-8-9-23(25(34)16-22)21-12-14-36(15-13-21)17-19-4-6-20(7-5-19)18-42-27-3-1-2-24-29(27)32(41)37(31(24)40)26-10-11-28(38)35-30(26)39/h1-9,16,21,26H,10-15,17-18H2,(H,35,38,39)
InChIKeyFCGBMECEBNWUQE-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.32
Rot. Bonds7

About 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 58389296) has the molecular formula C32H29F2N3O5 and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID58389296
Molecular FormulaC32H29F2N3O5
Molecular Weight573.60 g/mol
Exact Mass573.21
IUPAC Name4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C32H29F2N3O5/c33-22-8-9-23(25(34)16-22)21-12-14-36(15-13-21)17-19-4-6-20(7-5-19)18-42-27-3-1-2-24-29(27)32(41)37(31(24)40)26-10-11-28(38)35-30(26)39/h1-9,16,21,26H,10-15,17-18H2,(H,35,38,39)
InChIKeyFCGBMECEBNWUQE-UHFFFAOYSA-N
XLogP4.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 58389296) is 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FCGBMECEBNWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5/c33-22-8-9-23(25(34)16-22)21-12-14-36(15-13-21)17-19-4-6-20(7-5-19)18-42-27-3-1-2-24-29(27)32(41)37(31(24)40)26-10-11-28(38)35-30(26)39/h1-9,16,21,26H,10-15,17-18H2,(H,35,38,39).
What are the key properties of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 573.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 58389296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).