4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C19H20F2N4O4 — CID 167728512

IUPAC4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CC(F)(F)C[C@@H]1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H20F2N4O4/c20-19(21)6-11(22)12(7-19)23-8-9-2-1-3-10-15(9)18(29)25(17(10)28)13-4-5-14(26)24-16(13)27/h1-3,11-13,23H,4-8,22H2,(H,24,26,27)/t11-,12+,13?/m1/s1
InChIKeyZLRSZEYDMSGDSP-OJRHAOMCSA-N
MW406.39 g/mol
LogP0.30
Rot. Bonds4

About 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728512) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167728512
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CC(F)(F)C[C@@H]1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H20F2N4O4/c20-19(21)6-11(22)12(7-19)23-8-9-2-1-3-10-15(9)18(29)25(17(10)28)13-4-5-14(26)24-16(13)27/h1-3,11-13,23H,4-8,22H2,(H,24,26,27)/t11-,12+,13?/m1/s1
InChIKeyZLRSZEYDMSGDSP-OJRHAOMCSA-N
XLogP0.30
TPSA121.60 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 ≤ 50.30
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

4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718189
4-[[[3-(aminomethyl)-3-fluorocyclobutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731967
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
4-[[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731195
4-[(5-azaspiro[2.5]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728988
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-phenylpyrrolidin-3-yl)amino]methyl]isoindole-1,3-dione
CID 167739608
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167734806
4-[[[(1S,5S,6R)-2-azabicyclo[3.2.0]heptan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720267
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728512) is 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@@H]1CC(F)(F)C[C@@H]1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ZLRSZEYDMSGDSP-OJRHAOMCSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c20-19(21)6-11(22)12(7-19)23-8-9-2-1-3-10-15(9)18(29)25(17(10)28)13-4-5-14(26)24-16(13)27/h1-3,11-13,23H,4-8,22H2,(H,24,26,27)/t11-,12+,13?/m1/s1.
What are the key properties of 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 406.39 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).