2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C20H20F3N3O3 — CID 2741601

IUPAC2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-14(27)15-4-6-16(7-5-15)29-13-18(28)25-9-11-26(12-10-25)19-17(20(21,22)23)3-2-8-24-19/h2-8H,9-13H2,1H3
InChIKeyUFQPXSVXSQBFIR-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.03
Rot. Bonds5

About 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 2741601) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID2741601
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-14(27)15-4-6-16(7-5-15)29-13-18(28)25-9-11-26(12-10-25)19-17(20(21,22)23)3-2-8-24-19/h2-8H,9-13H2,1H3
InChIKeyUFQPXSVXSQBFIR-UHFFFAOYSA-N
XLogP3.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 2741601) is 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is UFQPXSVXSQBFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-14(27)15-4-6-16(7-5-15)29-13-18(28)25-9-11-26(12-10-25)19-17(20(21,22)23)3-2-8-24-19/h2-8H,9-13H2,1H3.
What are the key properties of 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 407.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2741601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).