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

C25H23F3N4O3 — CID 46082227

IUPAC[2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate
SMILESCC(=O)OC(C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1)c1ccccc1
InChIInChI=1S/C25H23F3N4O3/c1-17(33)35-22(18-6-3-2-4-7-18)23(34)31-12-14-32(15-13-31)24-29-11-10-21(30-24)19-8-5-9-20(16-19)25(26,27)28/h2-11,16,22H,12-15H2,1H3
InChIKeyMTCIKIADHARNMM-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.12
Rot. Bonds5

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

[2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate (PubChem CID 46082227) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate
PubChem CID46082227
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name[2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate
SMILESCC(=O)OC(C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1)c1ccccc1
InChIInChI=1S/C25H23F3N4O3/c1-17(33)35-22(18-6-3-2-4-7-18)23(34)31-12-14-32(15-13-31)24-29-11-10-21(30-24)19-8-5-9-20(16-19)25(26,27)28/h2-11,16,22H,12-15H2,1H3
InChIKeyMTCIKIADHARNMM-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate?
The IUPAC name of [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate (CID 46082227) is [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate is CC(=O)OC(C(=O)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1)c1ccccc1.
What is the InChIKey of [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate?
The InChIKey is MTCIKIADHARNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-17(33)35-22(18-6-3-2-4-7-18)23(34)31-12-14-32(15-13-31)24-29-11-10-21(30-24)19-8-5-9-20(16-19)25(26,27)28/h2-11,16,22H,12-15H2,1H3.
What are the key properties of [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate?
[2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate has a molecular weight of 484.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethyl] acetate is sourced from PubChem (CID 46082227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).