8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one

C22H22ClF3N6O3 — CID 165392820

About 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one

8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one (PubChem CID 165392820) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one
• PubChem CID: 165392820
• Molecular Formula: C22H22ClF3N6O3
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.14
• IUPAC Name: 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one
• SMILES: O=C(CCOCCc1ccc(Cl)c2c(=O)[nH]ncc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H22ClF3N6O3/c23-17-2-1-14(16-13-29-30-20(34)19(16)17)3-9-35-10-4-18(33)31-5-7-32(8-6-31)21-27-11-15(12-28-21)22(24,25)26/h1-2,11-13H,3-10H2,(H,30,34)
• InChIKey: JRLDVIDPEOUZSR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	2.68
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 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one?

The IUPAC name of 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one (CID 165392820) is 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one.

What is the SMILES notation for 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one?

The canonical SMILES for 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one is O=C(CCOCCc1ccc(Cl)c2c(=O)[nH]ncc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one?

The InChIKey is JRLDVIDPEOUZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c23-17-2-1-14(16-13-29-30-20(34)19(16)17)3-9-35-10-4-18(33)31-5-7-32(8-6-31)21-27-11-15(12-28-21)22(24,25)26/h1-2,11-13H,3-10H2,(H,30,34).

What are the key properties of 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one?

8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one has a molecular weight of 510.90 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 165392820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).