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

C21H22ClF3N4O3 — CID 138471894

IUPAC5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
SMILESO=C1CN(c2c(Cl)cnn(C3CCCCO3)c2=O)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N4O3/c22-16-11-26-29(18-7-3-4-10-32-18)20(31)19(16)28-9-8-27(17(30)13-28)12-14-5-1-2-6-15(14)21(23,24)25/h1-2,5-6,11,18H,3-4,7-10,12-13H2
InChIKeyCYUJJFRXKZIDDC-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.46
Rot. Bonds4

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

5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 138471894) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID138471894
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Name5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
SMILESO=C1CN(c2c(Cl)cnn(C3CCCCO3)c2=O)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N4O3/c22-16-11-26-29(18-7-3-4-10-32-18)20(31)19(16)28-9-8-27(17(30)13-28)12-14-5-1-2-6-15(14)21(23,24)25/h1-2,5-6,11,18H,3-4,7-10,12-13H2
InChIKeyCYUJJFRXKZIDDC-UHFFFAOYSA-N
XLogP3.46
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one (CID 138471894) is 5-chloro-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-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one is O=C1CN(c2c(Cl)cnn(C3CCCCO3)c2=O)CCN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is CYUJJFRXKZIDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c22-16-11-26-29(18-7-3-4-10-32-18)20(31)19(16)28-9-8-27(17(30)13-28)12-14-5-1-2-6-15(14)21(23,24)25/h1-2,5-6,11,18H,3-4,7-10,12-13H2.
What are the key properties of 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one?
5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 470.88 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(oxan-2-yl)-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 138471894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).