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

C23H22F6N6O3 — CID 165392704

About 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

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 (PubChem CID 165392704) has the molecular formula C23H22F6N6O3 and a molecular weight of 544.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165392704
• Molecular Formula: C23H22F6N6O3
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.17
• IUPAC Name: 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
• SMILES: O=C(CCOCC(c1cccc2c(=O)[nH]ncc12)C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C23H22F6N6O3/c24-22(25,26)14-10-30-21(31-11-14)35-7-5-34(6-8-35)19(36)4-9-38-13-18(23(27,28)29)15-2-1-3-16-17(15)12-32-33-20(16)37/h1-3,10-12,18H,4-9,13H2,(H,33,37)
• InChIKey: CZVCZFPEWKZRDE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(CCOCC(c1cccc2c(=O)[nH]ncc12)C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 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?

The InChIKey is CZVCZFPEWKZRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O3/c24-22(25,26)14-10-30-21(31-11-14)35-7-5-34(6-8-35)19(36)4-9-38-13-18(23(27,28)29)15-2-1-3-16-17(15)12-32-33-20(16)37/h1-3,10-12,18H,4-9,13H2,(H,33,37).

What are the key properties of 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?

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 has a molecular weight of 544.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165392704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).