1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone

C18H19F3N3O2+ — CID 2420338

IUPAC1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-3-5-15(12-14)26-13-17(25)24-10-8-23(9-11-24)16-6-1-2-7-22-16/h1-7,12H,8-11,13H2/p+1
InChIKeyMUYPKNXPGWHXCC-UHFFFAOYSA-O
MW366.36 g/mol
LogP2.25
Rot. Bonds4

About 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 2420338) has the molecular formula C18H19F3N3O2+ and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID2420338
Molecular FormulaC18H19F3N3O2+
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-3-5-15(12-14)26-13-17(25)24-10-8-23(9-11-24)16-6-1-2-7-22-16/h1-7,12H,8-11,13H2/p+1
InChIKeyMUYPKNXPGWHXCC-UHFFFAOYSA-O
XLogP2.25
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone with MolForge

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Related Compounds

2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100758159
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121060530
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 7477295
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 122281139
2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 55401372
2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 7303245
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 2420338) is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is MUYPKNXPGWHXCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-3-5-15(12-14)26-13-17(25)24-10-8-23(9-11-24)16-6-1-2-7-22-16/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 366.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 2420338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).