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

C22H24ClF3N4O4 — CID 138471661

IUPAC4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC1CN(Cc2ccccc2OC(F)(F)F)C(=O)CN1c1cnn(C2CCCCO2)c(=O)c1Cl
InChIInChI=1S/C22H24ClF3N4O4/c1-14-11-28(12-15-6-2-3-7-17(15)34-22(24,25)26)18(31)13-29(14)16-10-27-30(21(32)20(16)23)19-8-4-5-9-33-19/h2-3,6-7,10,14,19H,4-5,8-9,11-13H2,1H3
InChIKeyFESVNJWJSIPUQR-UHFFFAOYSA-N
MW500.91 g/mol
LogP3.73
Rot. Bonds5

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

4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138471661) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID138471661
Molecular FormulaC22H24ClF3N4O4
Molecular Weight500.91 g/mol
Exact Mass500.14
IUPAC Name4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCC1CN(Cc2ccccc2OC(F)(F)F)C(=O)CN1c1cnn(C2CCCCO2)c(=O)c1Cl
InChIInChI=1S/C22H24ClF3N4O4/c1-14-11-28(12-15-6-2-3-7-17(15)34-22(24,25)26)18(31)13-29(14)16-10-27-30(21(32)20(16)23)19-8-4-5-9-33-19/h2-3,6-7,10,14,19H,4-5,8-9,11-13H2,1H3
InChIKeyFESVNJWJSIPUQR-UHFFFAOYSA-N
XLogP3.73
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138471661) is 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is CC1CN(Cc2ccccc2OC(F)(F)F)C(=O)CN1c1cnn(C2CCCCO2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is FESVNJWJSIPUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O4/c1-14-11-28(12-15-6-2-3-7-17(15)34-22(24,25)26)18(31)13-29(14)16-10-27-30(21(32)20(16)23)19-8-4-5-9-33-19/h2-3,6-7,10,14,19H,4-5,8-9,11-13H2,1H3.
What are the key properties of 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 500.91 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-methyl-5-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138471661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).