4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione

C22H20F2N2O3 — CID 10453462

IUPAC4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C(CN1CCC(CN2C(=O)c3cccc(F)c3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O3/c23-16-6-4-15(5-7-16)19(27)13-25-10-8-14(9-11-25)12-26-21(28)17-2-1-3-18(24)20(17)22(26)29/h1-7,14H,8-13H2
InChIKeyGRACACAQTFTSHF-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.16
Rot. Bonds5

About 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione

4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 10453462) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID10453462
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C(CN1CCC(CN2C(=O)c3cccc(F)c3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O3/c23-16-6-4-15(5-7-16)19(27)13-25-10-8-14(9-11-25)12-26-21(28)17-2-1-3-18(24)20(17)22(26)29/h1-7,14H,8-13H2
InChIKeyGRACACAQTFTSHF-UHFFFAOYSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Itareparib
CID 73774960
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
N,N'-Trimethylenediphthalimide
CID 248109
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
Phthalimidoacetone
CID 235046
Nms-P118
CID 49843531
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
2-Benzylisoindolin-1-one
CID 1485883
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione (CID 10453462) is 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione is O=C(CN1CCC(CN2C(=O)c3cccc(F)c3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is GRACACAQTFTSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c23-16-6-4-15(5-7-16)19(27)13-25-10-8-14(9-11-25)12-26-21(28)17-2-1-3-18(24)20(17)22(26)29/h1-7,14H,8-13H2.
What are the key properties of 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 398.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 10453462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).