2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione

C22H21F3N4O4 — CID 122267578

IUPAC2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)17-9-10-26-21(27-17)33-14-5-3-11-28(13-14)18(30)8-4-12-29-19(31)15-6-1-2-7-16(15)20(29)32/h1-2,6-7,9-10,14H,3-5,8,11-13H2
InChIKeyPDUBMEHCDMXPDL-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 122267578) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID122267578
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)17-9-10-26-21(27-17)33-14-5-3-11-28(13-14)18(30)8-4-12-29-19(31)15-6-1-2-7-16(15)20(29)32/h1-2,6-7,9-10,14H,3-5,8,11-13H2
InChIKeyPDUBMEHCDMXPDL-UHFFFAOYSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-oxo-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 122267536
4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
3-phenyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267498
3-cyclopentyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267406
2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
CID 90558819
2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267688
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267354
2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267596
(2-methylsulfanylphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267521
1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267539
1-benzofuran-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267512
N-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267743

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione (CID 122267578) is 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is PDUBMEHCDMXPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)17-9-10-26-21(27-17)33-14-5-3-11-28(13-14)18(30)8-4-12-29-19(31)15-6-1-2-7-16(15)20(29)32/h1-2,6-7,9-10,14H,3-5,8,11-13H2.
What are the key properties of 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 462.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 122267578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).