1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone

C17H19F6N3O3 — CID 3000060

IUPAC1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone
SMILESCC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C17H19F6N3O3/c1-11(27)25-4-6-26(7-5-25)15(28)9-24-13-8-12(17(21,22)23)2-3-14(13)29-10-16(18,19)20/h2-3,8,24H,4-7,9-10H2,1H3
InChIKeyPYXHXQWNYYLCDE-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.75
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone

1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone (PubChem CID 3000060) has the molecular formula C17H19F6N3O3 and a molecular weight of 427.35 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone
PubChem CID3000060
Molecular FormulaC17H19F6N3O3
Molecular Weight427.35 g/mol
Exact Mass427.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone
SMILESCC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C17H19F6N3O3/c1-11(27)25-4-6-26(7-5-25)15(28)9-24-13-8-12(17(21,22)23)2-3-14(13)29-10-16(18,19)20/h2-3,8,24H,4-7,9-10H2,1H3
InChIKeyPYXHXQWNYYLCDE-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone (CID 3000060) is 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone is CC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone?
The InChIKey is PYXHXQWNYYLCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3O3/c1-11(27)25-4-6-26(7-5-25)15(28)9-24-13-8-12(17(21,22)23)2-3-14(13)29-10-16(18,19)20/h2-3,8,24H,4-7,9-10H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone has a molecular weight of 427.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 3000060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).