1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C13H17F3N4O — CID 155198526

IUPAC1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCc1cnc(N2CCN(C(C)=O)CC2)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-3-10-8-17-12(18-11(10)13(14,15)16)20-6-4-19(5-7-20)9(2)21/h8H,3-7H2,1-2H3
InChIKeyJDCHWTGNUCIOSR-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.73
Rot. Bonds2

About 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 155198526) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID155198526
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCc1cnc(N2CCN(C(C)=O)CC2)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-3-10-8-17-12(18-11(10)13(14,15)16)20-6-4-19(5-7-20)9(2)21/h8H,3-7H2,1-2H3
InChIKeyJDCHWTGNUCIOSR-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 155198526) is 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CCc1cnc(N2CCN(C(C)=O)CC2)nc1C(F)(F)F.
What is the InChIKey of 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is JDCHWTGNUCIOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-3-10-8-17-12(18-11(10)13(14,15)16)20-6-4-19(5-7-20)9(2)21/h8H,3-7H2,1-2H3.
What are the key properties of 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 302.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155198526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).