3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177087626) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	177087626
Molecular Formula	C27H27F3N4O4
Molecular Weight	528.53 g/mol
Exact Mass	528.20
IUPAC Name	3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CC(c5cncc(C(F)(F)F)c5)C4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C27H27F3N4O4/c28-27(29,30)18-8-15(10-31-11-18)17-12-33(13-17)21-2-1-3-23(21)38-19-4-5-20-16(9-19)14-34(26(20)37)22-6-7-24(35)32-25(22)36/h4-5,8-11,17,21-23H,1-3,6-7,12-14H2,(H,32,35,36)/t21-,22?,23+/m1/s1
InChIKey	ABFMLVPNLZKPBE-CTDXOEGXSA-N
XLogP	3.26
TPSA	91.84 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177087626) is 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@H]4N4CC(c5cncc(C(F)(F)F)c5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ABFMLVPNLZKPBE-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c28-27(29,30)18-8-15(10-31-11-18)17-12-33(13-17)21-2-1-3-23(21)38-19-4-5-20-16(9-19)14-34(26(20)37)22-6-7-24(35)32-25(22)36/h4-5,8-11,17,21-23H,1-3,6-7,12-14H2,(H,32,35,36)/t21-,22?,23+/m1/s1.

What are the key properties of 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1S,2R)-2-[3-[5-(trifluoromethyl)-3-pyridinyl]azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177087626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).