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

C20H21F3N4O3 — CID 46081700

IUPAC[(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-13(30-14(2)28)18(29)26-8-10-27(11-9-26)19-24-7-6-17(25-19)15-4-3-5-16(12-15)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyGHJSSKIUZMJBET-ZDUSSCGKSA-N
MW422.41 g/mol
LogP2.76
Rot. Bonds4

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

[(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate (PubChem CID 46081700) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
PubChem CID46081700
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name[(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-13(30-14(2)28)18(29)26-8-10-27(11-9-26)19-24-7-6-17(25-19)15-4-3-5-16(12-15)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyGHJSSKIUZMJBET-ZDUSSCGKSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate (CID 46081700) is [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
The InChIKey is GHJSSKIUZMJBET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-13(30-14(2)28)18(29)26-8-10-27(11-9-26)19-24-7-6-17(25-19)15-4-3-5-16(12-15)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate?
[(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate has a molecular weight of 422.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 46081700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).