1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C23H21F3N4O2 — CID 56764805

IUPAC1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)18-7-4-8-19(13-18)32-15-22(31)30-11-9-29(10-12-30)21-14-20(27-16-28-21)17-5-2-1-3-6-17/h1-8,13-14,16H,9-12,15H2
InChIKeyCZAIIOVVKJJFGL-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 56764805) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID56764805
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)18-7-4-8-19(13-18)32-15-22(31)30-11-9-29(10-12-30)21-14-20(27-16-28-21)17-5-2-1-3-6-17/h1-8,13-14,16H,9-12,15H2
InChIKeyCZAIIOVVKJJFGL-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 56764805) is 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is CZAIIOVVKJJFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)18-7-4-8-19(13-18)32-15-22(31)30-11-9-29(10-12-30)21-14-20(27-16-28-21)17-5-2-1-3-6-17/h1-8,13-14,16H,9-12,15H2.
What are the key properties of 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 442.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 56764805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).