4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one

C25H21F4N4O2P — CID 71478623

About 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 71478623) has the molecular formula C25H21F4N4O2P and a molecular weight of 516.44 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 71478623
• Molecular Formula: C25H21F4N4O2P
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.13
• IUPAC Name: 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4cc(C(F)(F)F)ccn4)CC3)c2)c2ccccc12
• InChI: InChI=1S/C25H21F4N4O2P/c26-20-6-5-16(13-21-18-3-1-2-4-19(18)24(34)32-31-21)14-22(20)36(35)11-9-33(10-12-36)23-15-17(7-8-30-23)25(27,28)29/h1-8,14-15H,9-13H2,(H,32,34)
• InChIKey: ULZDZCZIIPHOON-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (CID 71478623) is 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4cc(C(F)(F)F)ccn4)CC3)c2)c2ccccc12.

What is the InChIKey of 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is ULZDZCZIIPHOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N4O2P/c26-20-6-5-16(13-21-18-3-1-2-4-19(18)24(34)32-31-21)14-22(20)36(35)11-9-33(10-12-36)23-15-17(7-8-30-23)25(27,28)29/h1-8,14-15H,9-13H2,(H,32,34).

What are the key properties of 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 516.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-oxo-1-[4-(trifluoromethyl)-2-pyridinyl]-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 71478623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).