3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H31F3N4O3 — CID 167737435

IUPAC3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC(C(F)(F)F)CCC4C4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H31F3N4O3/c26-25(27,28)18-2-4-20(16-7-9-29-10-8-16)31(14-18)12-15-1-3-19-17(11-15)13-32(24(19)35)21-5-6-22(33)30-23(21)34/h1,3,11,16,18,20-21,29H,2,4-10,12-14H2,(H,30,33,34)
InChIKeyKMOXOGOFXNKZSV-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.59
Rot. Bonds4

About 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167737435) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167737435
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC(C(F)(F)F)CCC4C4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H31F3N4O3/c26-25(27,28)18-2-4-20(16-7-9-29-10-8-16)31(14-18)12-15-1-3-19-17(11-15)13-32(24(19)35)21-5-6-22(33)30-23(21)34/h1,3,11,16,18,20-21,29H,2,4-10,12-14H2,(H,30,33,34)
InChIKeyKMOXOGOFXNKZSV-UHFFFAOYSA-N
XLogP2.59
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721437
3-[6-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728928
3-[6-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740408
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
3-[6-[(2-methylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728510
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
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-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720479
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
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167737435) is 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CC(C(F)(F)F)CCC4C4CCNCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KMOXOGOFXNKZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c26-25(27,28)18-2-4-20(16-7-9-29-10-8-16)31(14-18)12-15-1-3-19-17(11-15)13-32(24(19)35)21-5-6-22(33)30-23(21)34/h1,3,11,16,18,20-21,29H,2,4-10,12-14H2,(H,30,33,34).
What are the key properties of 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 492.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[2-piperidin-4-yl-5-(trifluoromethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167737435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).