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

C22H24ClF3N4O3 — CID 138471951

IUPAC4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one
SMILESCC(c1ccccc1C(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C22H24ClF3N4O3/c1-14(15-6-2-3-7-16(15)22(24,25)26)29-10-9-28(13-18(29)31)17-12-27-30(21(32)20(17)23)19-8-4-5-11-33-19/h2-3,6-7,12,14,19H,4-5,8-11,13H2,1H3
InChIKeyCQEMNTAQCXVYAT-UHFFFAOYSA-N
MW484.91 g/mol
LogP4.02
Rot. Bonds4

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

4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 138471951) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one
PubChem CID138471951
Molecular FormulaC22H24ClF3N4O3
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Name4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one
SMILESCC(c1ccccc1C(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O
InChIInChI=1S/C22H24ClF3N4O3/c1-14(15-6-2-3-7-16(15)22(24,25)26)29-10-9-28(13-18(29)31)17-12-27-30(21(32)20(17)23)19-8-4-5-11-33-19/h2-3,6-7,12,14,19H,4-5,8-11,13H2,1H3
InChIKeyCQEMNTAQCXVYAT-UHFFFAOYSA-N
XLogP4.02
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(oxan-4-yl)-1H-pyridazin-6-one
CID 138483778
4-Chloro-2-methyl-5-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 168290802
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471564
4-chloro-5-[(2R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471571
5-[5-Methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471637
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471646
5-[5-Chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471713
5-chloro-4-[3-oxo-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471814
5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471816
4-Chloro-5-[4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one (CID 138471951) is 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one is CC(c1ccccc1C(F)(F)F)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1=O.
What is the InChIKey of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is CQEMNTAQCXVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-14(15-6-2-3-7-16(15)22(24,25)26)29-10-9-28(13-18(29)31)17-12-27-30(21(32)20(17)23)19-8-4-5-11-33-19/h2-3,6-7,12,14,19H,4-5,8-11,13H2,1H3.
What are the key properties of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 484.91 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 138471951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).