2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C13H17F3N4O2 — CID 121180539

IUPAC2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-2-22-8-12(21)20-5-3-19(4-6-20)11-7-10(13(14,15)16)17-9-18-11/h7,9H,2-6,8H2,1H3
InChIKeyYSGVVVQARYJONR-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.18
Rot. Bonds4

About 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 121180539) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID121180539
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-2-22-8-12(21)20-5-3-19(4-6-20)11-7-10(13(14,15)16)17-9-18-11/h7,9H,2-6,8H2,1H3
InChIKeyYSGVVVQARYJONR-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 121180539) is 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CCOCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YSGVVVQARYJONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-22-8-12(21)20-5-3-19(4-6-20)11-7-10(13(14,15)16)17-9-18-11/h7,9H,2-6,8H2,1H3.
What are the key properties of 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 318.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121180539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).