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

C18H17F3N4O3 — CID 46081732

IUPACmethyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C18H17F3N4O3/c1-28-16(27)15(26)24-7-9-25(10-8-24)17-22-6-5-14(23-17)12-3-2-4-13(11-12)18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyQGILOOWXMNJIPU-UHFFFAOYSA-N
MW394.35 g/mol
LogP1.98
Rot. Bonds2

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

methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate (PubChem CID 46081732) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate
PubChem CID46081732
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Namemethyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C18H17F3N4O3/c1-28-16(27)15(26)24-7-9-25(10-8-24)17-22-6-5-14(23-17)12-3-2-4-13(11-12)18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyQGILOOWXMNJIPU-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate (CID 46081732) is methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate is COC(=O)C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate?
The InChIKey is QGILOOWXMNJIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-28-16(27)15(26)24-7-9-25(10-8-24)17-22-6-5-14(23-17)12-3-2-4-13(11-12)18(19,20)21/h2-6,11H,7-10H2,1H3.
What are the key properties of methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate?
methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate has a molecular weight of 394.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 46081732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).