4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

C15H15F3N4O2 — CID 17435748

IUPAC4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)9-21-5-7-22(8-6-21)14(24)12-10-3-1-2-4-11(10)13(23)20-19-12/h1-4H,5-9H2,(H,20,23)
InChIKeyXROIUAFGNMIYLR-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.24
Rot. Bonds2

About 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 17435748) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID17435748
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)9-21-5-7-22(8-6-21)14(24)12-10-3-1-2-4-11(10)13(23)20-19-12/h1-4H,5-9H2,(H,20,23)
InChIKeyXROIUAFGNMIYLR-UHFFFAOYSA-N
XLogP1.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55364607
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
N-(2-ethylphenyl)-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 27851779
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 18138912

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 17435748) is 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is XROIUAFGNMIYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)9-21-5-7-22(8-6-21)14(24)12-10-3-1-2-4-11(10)13(23)20-19-12/h1-4H,5-9H2,(H,20,23).
What are the key properties of 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 340.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 17435748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).