5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C19H20F2N4O4 — CID 167726222

IUPAC5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CCNCC4(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H20F2N4O4/c20-19(21)9-22-6-5-14(19)23-8-10-1-2-11-12(7-10)18(29)25(17(11)28)13-3-4-15(26)24-16(13)27/h1-2,7,13-14,22-23H,3-6,8-9H2,(H,24,26,27)
InChIKeyQYFKMPMIIAEEBV-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.17
Rot. Bonds4

About 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167726222) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167726222
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CCNCC4(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H20F2N4O4/c20-19(21)9-22-6-5-14(19)23-8-10-1-2-11-12(7-10)18(29)25(17(11)28)13-3-4-15(26)24-16(13)27/h1-2,7,13-14,22-23H,3-6,8-9H2,(H,24,26,27)
InChIKeyQYFKMPMIIAEEBV-UHFFFAOYSA-N
XLogP0.17
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737408
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
5-[(6-azaspiro[3.4]octan-8-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732932
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514
2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione
CID 167741307
2-(2,6-dioxopiperidin-3-yl)-5-[[[(4R,5R)-5-phenylazepan-4-yl]amino]methyl]isoindole-1,3-dione
CID 167730215
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-phenylpiperidin-4-yl)amino]methyl]isoindole-1,3-dione
CID 167738310
5-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738495
5-[[[(1R,5S,6R)-2-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731583

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167726222) is 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CCNCC4(F)F)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is QYFKMPMIIAEEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c20-19(21)9-22-6-5-14(19)23-8-10-1-2-11-12(7-10)18(29)25(17(11)28)13-3-4-15(26)24-16(13)27/h1-2,7,13-14,22-23H,3-6,8-9H2,(H,24,26,27).
What are the key properties of 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 406.39 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167726222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).