1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one

C21H23F3N3O3+ — CID 2671608

IUPAC1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-2-18(28)15-3-6-17(7-4-15)30-14-20(29)27-11-9-26(10-12-27)19-8-5-16(13-25-19)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3/p+1
InChIKeyFVGJTFPGLRPTGA-UHFFFAOYSA-O
MW422.43 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one

1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one (PubChem CID 2671608) has the molecular formula C21H23F3N3O3+ and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
PubChem CID2671608
Molecular FormulaC21H23F3N3O3+
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-2-18(28)15-3-6-17(7-4-15)30-14-20(29)27-11-9-26(10-12-27)19-8-5-16(13-25-19)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3/p+1
InChIKeyFVGJTFPGLRPTGA-UHFFFAOYSA-O
XLogP2.84
TPSA63.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
2-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]benzamide
CID 9089580
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
1-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 2715491
1-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 55372379
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2466508
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one (CID 2671608) is 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1.
What is the InChIKey of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one?
The InChIKey is FVGJTFPGLRPTGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22F3N3O3/c1-2-18(28)15-3-6-17(7-4-15)30-14-20(29)27-11-9-26(10-12-27)19-8-5-16(13-25-19)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3/p+1.
What are the key properties of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one?
1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one has a molecular weight of 422.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one is sourced from PubChem (CID 2671608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).