2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one

C23H23F3N4O2S — CID 121076822

IUPAC2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C23H23F3N4O2S/c1-22(2,30-20(31)9-8-18(27-30)19-7-4-14-33-19)21(32)29-12-10-28(11-13-29)17-6-3-5-16(15-17)23(24,25)26/h3-9,14-15H,10-13H2,1-2H3
InChIKeyRDJRUOVAOQFVGQ-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.07
Rot. Bonds4

About 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one

2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 121076822) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID121076822
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C23H23F3N4O2S/c1-22(2,30-20(31)9-8-18(27-30)19-7-4-14-33-19)21(32)29-12-10-28(11-13-29)17-6-3-5-16(15-17)23(24,25)26/h3-9,14-15H,10-13H2,1-2H3
InChIKeyRDJRUOVAOQFVGQ-UHFFFAOYSA-N
XLogP4.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076854
2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076895
2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076833
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] thiophene-2-carboxylate
CID 55397091
2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
CID 121052702
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
(3-phenylthiophen-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 24513867
[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 47017346
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
2-propyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one
CID 42162110

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one (CID 121076822) is 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one is CC(C)(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is RDJRUOVAOQFVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-22(2,30-20(31)9-8-18(27-30)19-7-4-14-33-19)21(32)29-12-10-28(11-13-29)17-6-3-5-16(15-17)23(24,25)26/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 476.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 121076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).