2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one

C22H26F3N5O3 — CID 160729827

IUPAC2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one
SMILESO=C(CN1CCN(n2ncccc2=O)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N5O3/c23-22(24,25)18-4-1-3-17(15-18)21(33)6-9-28(10-7-21)20(32)16-27-11-13-29(14-12-27)30-19(31)5-2-8-26-30/h1-5,8,15,33H,6-7,9-14,16H2
InChIKeyRUENHUTYRKAEDV-UHFFFAOYSA-N
MW465.48 g/mol
LogP1.03
Rot. Bonds4

About 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one

2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 160729827) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one
PubChem CID160729827
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one
SMILESO=C(CN1CCN(n2ncccc2=O)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N5O3/c23-22(24,25)18-4-1-3-17(15-18)21(33)6-9-28(10-7-21)20(32)16-27-11-13-29(14-12-27)30-19(31)5-2-8-26-30/h1-5,8,15,33H,6-7,9-14,16H2
InChIKeyRUENHUTYRKAEDV-UHFFFAOYSA-N
XLogP1.03
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 10343628
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 10412060
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 68523754
butane;2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 143404383
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 131943491
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56910663
(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
CID 25396098
(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 95873840
(2-fluorophenyl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56912424
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 70767483

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one (CID 160729827) is 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one is O=C(CN1CCN(n2ncccc2=O)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is RUENHUTYRKAEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c23-22(24,25)18-4-1-3-17(15-18)21(33)6-9-28(10-7-21)20(32)16-27-11-13-29(14-12-27)30-19(31)5-2-8-26-30/h1-5,8,15,33H,6-7,9-14,16H2.
What are the key properties of 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one?
2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 465.48 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 160729827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).