5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one

C22H25F3N4O3 — CID 138472101

IUPAC5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
SMILESCc1cnn(C2CCCCO2)c(=O)c1N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1
InChIInChI=1S/C22H25F3N4O3/c1-15-12-26-29(19-8-4-5-11-32-19)21(31)20(15)28-10-9-27(18(30)14-28)13-16-6-2-3-7-17(16)22(23,24)25/h2-3,6-7,12,19H,4-5,8-11,13-14H2,1H3
InChIKeyIBEHUFTWEDZXGT-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.12
Rot. Bonds4

About 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one

5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 138472101) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID138472101
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
SMILESCc1cnn(C2CCCCO2)c(=O)c1N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1
InChIInChI=1S/C22H25F3N4O3/c1-15-12-26-29(19-8-4-5-11-32-19)21(31)20(15)28-10-9-27(18(30)14-28)13-16-6-2-3-7-17(16)22(23,24)25/h2-3,6-7,12,19H,4-5,8-11,13-14H2,1H3
InChIKeyIBEHUFTWEDZXGT-UHFFFAOYSA-N
XLogP3.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one (CID 138472101) is 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one is Cc1cnn(C2CCCCO2)c(=O)c1N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1.
What is the InChIKey of 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is IBEHUFTWEDZXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-15-12-26-29(19-8-4-5-11-32-19)21(31)20(15)28-10-9-27(18(30)14-28)13-16-6-2-3-7-17(16)22(23,24)25/h2-3,6-7,12,19H,4-5,8-11,13-14H2,1H3.
What are the key properties of 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 450.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 138472101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).