1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one

C20H31F3N6O2 — CID 60599022

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C20H31F3N6O2/c1-17(18(30)28-11-13-29(14-12-28)19-24-4-2-5-25-19)27-9-7-26(8-10-27)6-3-15-31-16-20(21,22)23/h2,4-5,17H,3,6-16H2,1H3
InChIKeyOYJHYFHCMFZKPH-UHFFFAOYSA-N
MW444.50 g/mol
LogP1.10
Rot. Bonds8

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one (PubChem CID 60599022) has the molecular formula C20H31F3N6O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one
PubChem CID60599022
Molecular FormulaC20H31F3N6O2
Molecular Weight444.50 g/mol
Exact Mass444.25
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C20H31F3N6O2/c1-17(18(30)28-11-13-29(14-12-28)19-24-4-2-5-25-19)27-9-7-26(8-10-27)6-3-15-31-16-20(21,22)23/h2,4-5,17H,3,6-16H2,1H3
InChIKeyOYJHYFHCMFZKPH-UHFFFAOYSA-N
XLogP1.10
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one (CID 60599022) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(c2ncccn2)CC1)N1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one?
The InChIKey is OYJHYFHCMFZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N6O2/c1-17(18(30)28-11-13-29(14-12-28)19-24-4-2-5-25-19)27-9-7-26(8-10-27)6-3-15-31-16-20(21,22)23/h2,4-5,17H,3,6-16H2,1H3.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one has a molecular weight of 444.50 g/mol, XLogP of 1.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60599022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).