5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C19H20F2N4O4 — CID 167721823

IUPAC5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCNC(C(F)F)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H20F2N4O4/c20-16(21)13-9-24(6-5-22-13)8-10-1-2-11-12(7-10)19(29)25(18(11)28)14-3-4-15(26)23-17(14)27/h1-2,7,13-14,16,22H,3-6,8-9H2,(H,23,26,27)
InChIKeyURJDHXBRTSEURQ-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.13
Rot. Bonds4

About 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167721823) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167721823
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCNC(C(F)F)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H20F2N4O4/c20-16(21)13-9-24(6-5-22-13)8-10-1-2-11-12(7-10)19(29)25(18(11)28)14-3-4-15(26)23-17(14)27/h1-2,7,13-14,16,22H,3-6,8-9H2,(H,23,26,27)
InChIKeyURJDHXBRTSEURQ-UHFFFAOYSA-N
XLogP0.13
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167736784
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167724738
5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171828953
5-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740032
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716406

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167721823) is 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCNC(C(F)F)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is URJDHXBRTSEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c20-16(21)13-9-24(6-5-22-13)8-10-1-2-11-12(7-10)19(29)25(18(11)28)14-3-4-15(26)23-17(14)27/h1-2,7,13-14,16,22H,3-6,8-9H2,(H,23,26,27).
What are the key properties of 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 406.39 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167721823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).