4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione

C22H22F3N5O4 — CID 165392959

IUPAC4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)cccc21
InChIInChI=1S/C22H22F3N5O4/c23-22(24,25)15-12-26-21(27-13-15)30-8-6-29(7-9-30)17(31)5-11-34-10-4-14-2-1-3-16-18(14)20(33)28-19(16)32/h1-3,12-13H,4-11H2,(H,28,32,33)
InChIKeyVSMQOHWXCXENMV-UHFFFAOYSA-N
MW477.44 g/mol
LogP1.68
Rot. Bonds7

About 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione

4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione (PubChem CID 165392959) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
PubChem CID165392959
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)cccc21
InChIInChI=1S/C22H22F3N5O4/c23-22(24,25)15-12-26-21(27-13-15)30-8-6-29(7-9-30)17(31)5-11-34-10-4-14-2-1-3-16-18(14)20(33)28-19(16)32/h1-3,12-13H,4-11H2,(H,28,32,33)
InChIKeyVSMQOHWXCXENMV-UHFFFAOYSA-N
XLogP1.68
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one
CID 165392604
8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one
CID 165392820
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
CID 146231730
5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393200
5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393091
5-[1,1,1-trifluoro-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-2H-phthalazin-1-one
CID 165392704
4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
CID 154826180
methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292
2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165393029
4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460
1-[2-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165393121

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione (CID 165392959) is 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCOCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)cccc21.
What is the InChIKey of 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione?
The InChIKey is VSMQOHWXCXENMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c23-22(24,25)15-12-26-21(27-13-15)30-8-6-29(7-9-30)17(31)5-11-34-10-4-14-2-1-3-16-18(14)20(33)28-19(16)32/h1-3,12-13H,4-11H2,(H,28,32,33).
What are the key properties of 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione?
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione has a molecular weight of 477.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 165392959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).