[2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate

C21H23F3N4O3 — CID 46082192

IUPAC[2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C21H23F3N4O3/c1-14(29)31-20(2,3)18(30)27-9-11-28(12-10-27)19-25-8-7-17(26-19)15-5-4-6-16(13-15)21(22,23)24/h4-8,13H,9-12H2,1-3H3
InChIKeyLOGCOYGTCOPIJF-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.15
Rot. Bonds4

About [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate

[2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate (PubChem CID 46082192) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
PubChem CID46082192
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name[2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C21H23F3N4O3/c1-14(29)31-20(2,3)18(30)27-9-11-28(12-10-27)19-25-8-7-17(26-19)15-5-4-6-16(13-15)21(22,23)24/h4-8,13H,9-12H2,1-3H3
InChIKeyLOGCOYGTCOPIJF-UHFFFAOYSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate (CID 46082192) is [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
The InChIKey is LOGCOYGTCOPIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-14(29)31-20(2,3)18(30)27-9-11-28(12-10-27)19-25-8-7-17(26-19)15-5-4-6-16(13-15)21(22,23)24/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
[2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate has a molecular weight of 436.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 46082192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).