7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one

C31H32ClF3N6O4 — CID 165392654

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

7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one (PubChem CID 165392654) has the molecular formula C31H32ClF3N6O4 and a molecular weight of 645.08 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one
• PubChem CID: 165392654
• Molecular Formula: C31H32ClF3N6O4
• Molecular Weight: 645.08 g/mol
• Exact Mass: 644.21
• IUPAC Name: 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one
• SMILES: COc1ccc(Cn2ncc3c(C(C)OCCCC(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)cc(Cl)cc3c2=O)cc1
• InChI: InChI=1S/C31H32ClF3N6O4/c1-20(25-14-23(32)15-26-27(25)18-38-41(29(26)43)19-21-5-7-24(44-2)8-6-21)45-13-3-4-28(42)39-9-11-40(12-10-39)30-36-16-22(17-37-30)31(33,34)35/h5-8,14-18,20H,3-4,9-13,19H2,1-2H3
• InChIKey: WFNMAGKYKPBOIE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.08
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one?

The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one (CID 165392654) is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one.

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

The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one is COc1ccc(Cn2ncc3c(C(C)OCCCC(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)cc(Cl)cc3c2=O)cc1.

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

The InChIKey is WFNMAGKYKPBOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N6O4/c1-20(25-14-23(32)15-26-27(25)18-38-41(29(26)43)19-21-5-7-24(44-2)8-6-21)45-13-3-4-28(42)39-9-11-40(12-10-39)30-36-16-22(17-37-30)31(33,34)35/h5-8,14-18,20H,3-4,9-13,19H2,1-2H3.

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

7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one has a molecular weight of 645.08 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one is sourced from PubChem (CID 165392654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).