3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C15H21F3N4O2 — CID 70725540

IUPAC3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-3-24-9-4-13(23)21-5-7-22(8-6-21)14-19-11(2)10-12(20-14)15(16,17)18/h10H,3-9H2,1-2H3
InChIKeyCWCQHERWMRDHRG-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.88
Rot. Bonds5

About 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 70725540) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID70725540
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-3-24-9-4-13(23)21-5-7-22(8-6-21)14-19-11(2)10-12(20-14)15(16,17)18/h10H,3-9H2,1-2H3
InChIKeyCWCQHERWMRDHRG-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 70725540) is 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CCOCCC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is CWCQHERWMRDHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-3-24-9-4-13(23)21-5-7-22(8-6-21)14-19-11(2)10-12(20-14)15(16,17)18/h10H,3-9H2,1-2H3.
What are the key properties of 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 346.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70725540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).