7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one

C23H24F4N6O3 — CID 165393142

About 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one

7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one (PubChem CID 165393142) has the molecular formula C23H24F4N6O3 and a molecular weight of 508.48 g/mol. Its IUPAC name is 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one
• PubChem CID: 165393142
• Molecular Formula: C23H24F4N6O3
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.18
• IUPAC Name: 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one
• SMILES: CC(OCCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(F)cc2c(=O)[nH]ncc12
• InChI: InChI=1S/C23H24F4N6O3/c1-14(17-9-16(24)10-18-19(17)13-30-31-21(18)35)36-8-2-3-20(34)32-4-6-33(7-5-32)22-28-11-15(12-29-22)23(25,26)27/h9-14H,2-8H2,1H3,(H,31,35)
• InChIKey: KLHOTVBZFUIDRX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	3.08
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 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one?

The IUPAC name of 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one (CID 165393142) is 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one.

What is the SMILES notation for 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one?

The canonical SMILES for 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one is CC(OCCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(F)cc2c(=O)[nH]ncc12.

What is the InChIKey of 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one?

The InChIKey is KLHOTVBZFUIDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O3/c1-14(17-9-16(24)10-18-19(17)13-30-31-21(18)35)36-8-2-3-20(34)32-4-6-33(7-5-32)22-28-11-15(12-29-22)23(25,26)27/h9-14H,2-8H2,1H3,(H,31,35).

What are the key properties of 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one?

7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one has a molecular weight of 508.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 165393142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).