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

C22H24F3N5O3 — CID 165392604

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

4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one (PubChem CID 165392604) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one
• PubChem CID: 165392604
• Molecular Formula: C22H24F3N5O3
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.18
• IUPAC Name: 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2c(CCOCCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)cccc21
• InChI: InChI=1S/C22H24F3N5O3/c23-22(24,25)16-12-27-21(28-13-16)30-8-6-29(7-9-30)19(31)5-11-33-10-4-15-2-1-3-17-18(15)14-26-20(17)32/h1-3,12-13H,4-11,14H2,(H,26,32)
• InChIKey: UHJGVLFXQNUKSM-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one (CID 165392604) is 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one is O=C1NCc2c(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]-2,3-dihydroisoindol-1-one?

The InChIKey is UHJGVLFXQNUKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c23-22(24,25)16-12-27-21(28-13-16)30-8-6-29(7-9-30)19(31)5-11-33-10-4-15-2-1-3-17-18(15)14-26-20(17)32/h1-3,12-13H,4-11,14H2,(H,26,32).

What are the key properties of 4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one?

4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 463.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 165392604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).