4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one

C21H18F4N4O3 — CID 171631032

IUPAC4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(c3cc(F)cc(OC(F)(F)F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H18F4N4O3/c1-27-19(30)17-5-3-2-4-16(17)18(26-27)20(31)29-8-6-28(7-9-29)14-10-13(22)11-15(12-14)32-21(23,24)25/h2-5,10-12H,6-9H2,1H3
InChIKeyKXKGXUYZMNHPQJ-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.93
Rot. Bonds3

About 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one

4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one (PubChem CID 171631032) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
PubChem CID171631032
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Name4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(c3cc(F)cc(OC(F)(F)F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H18F4N4O3/c1-27-19(30)17-5-3-2-4-16(17)18(26-27)20(31)29-8-6-28(7-9-29)14-10-13(22)11-15(12-14)32-21(23,24)25/h2-5,10-12H,6-9H2,1H3
InChIKeyKXKGXUYZMNHPQJ-UHFFFAOYSA-N
XLogP2.93
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-(difluoromethoxy)-5-fluorophenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630598
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171630479
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171631002
4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630603
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 9148252
4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 87029858
4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 4828065
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
N-(2-methoxyethyl)-2-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 8541570

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one (CID 171631032) is 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one is Cn1nc(C(=O)N2CCN(c3cc(F)cc(OC(F)(F)F)c3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The InChIKey is KXKGXUYZMNHPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-27-19(30)17-5-3-2-4-16(17)18(26-27)20(31)29-8-6-28(7-9-29)14-10-13(22)11-15(12-14)32-21(23,24)25/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one has a molecular weight of 450.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 171631032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).