3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23F2N3O3 — CID 170209338

IUPAC3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@H]1CC(F)(F)CC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H23F2N3O3/c21-20(22)6-5-12(15(23)9-20)7-11-1-2-14-13(8-11)10-25(19(14)28)16-3-4-17(26)24-18(16)27/h1-2,8,12,15-16H,3-7,9-10,23H2,(H,24,26,27)/t12-,15+,16?/m1/s1
InChIKeyAILGRIMAFFYEMW-AVPQSEQGSA-N
MW391.42 g/mol
LogP1.75
Rot. Bonds3

About 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170209338) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170209338
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@H]1CC(F)(F)CC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H23F2N3O3/c21-20(22)6-5-12(15(23)9-20)7-11-1-2-14-13(8-11)10-25(19(14)28)16-3-4-17(26)24-18(16)27/h1-2,8,12,15-16H,3-7,9-10,23H2,(H,24,26,27)/t12-,15+,16?/m1/s1
InChIKeyAILGRIMAFFYEMW-AVPQSEQGSA-N
XLogP1.75
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727638
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-[6-[[(1R,2S)-2-[(2,2-difluorospiro[2.5]octan-6-yl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067999
3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735791
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067718
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170209338) is 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@H]1CC(F)(F)CC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AILGRIMAFFYEMW-AVPQSEQGSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c21-20(22)6-5-12(15(23)9-20)7-11-1-2-14-13(8-11)10-25(19(14)28)16-3-4-17(26)24-18(16)27/h1-2,8,12,15-16H,3-7,9-10,23H2,(H,24,26,27)/t12-,15+,16?/m1/s1.
What are the key properties of 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 391.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170209338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).