2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine

C19H24F3N5O — CID 78894810

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
SMILESFC(F)(F)COc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24F3N5O/c20-19(21,22)15-28-17-4-1-3-16(13-17)14-23-7-8-26-9-11-27(12-10-26)18-24-5-2-6-25-18/h1-6,13,23H,7-12,14-15H2
InChIKeyJMBTYNVWABLJJA-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.33
Rot. Bonds8

About 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine

2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine (PubChem CID 78894810) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
PubChem CID78894810
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
SMILESFC(F)(F)COc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24F3N5O/c20-19(21,22)15-28-17-4-1-3-16(13-17)14-23-7-8-26-9-11-27(12-10-26)18-24-5-2-6-25-18/h1-6,13,23H,7-12,14-15H2
InChIKeyJMBTYNVWABLJJA-UHFFFAOYSA-N
XLogP2.33
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine (CID 78894810) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine is FC(F)(F)COc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The InChIKey is JMBTYNVWABLJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c20-19(21,22)15-28-17-4-1-3-16(13-17)14-23-7-8-26-9-11-27(12-10-26)18-24-5-2-6-25-18/h1-6,13,23H,7-12,14-15H2.
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine has a molecular weight of 395.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 78894810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).