3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C15H21F3N4O3 — CID 146218363

IUPAC3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(CO)OCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H21F3N4O3/c1-11(10-23)25-7-2-13(24)21-3-5-22(6-4-21)14-19-8-12(9-20-14)15(16,17)18/h8-9,11,23H,2-7,10H2,1H3
InChIKeyRVCSHEPWBCFZCO-UHFFFAOYSA-N
MW362.35 g/mol
LogP0.93
Rot. Bonds6

About 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 146218363) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID146218363
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(CO)OCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H21F3N4O3/c1-11(10-23)25-7-2-13(24)21-3-5-22(6-4-21)14-19-8-12(9-20-14)15(16,17)18/h8-9,11,23H,2-7,10H2,1H3
InChIKeyRVCSHEPWBCFZCO-UHFFFAOYSA-N
XLogP0.93
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 146218363) is 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CC(CO)OCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RVCSHEPWBCFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-11(10-23)25-7-2-13(24)21-3-5-22(6-4-21)14-19-8-12(9-20-14)15(16,17)18/h8-9,11,23H,2-7,10H2,1H3.
What are the key properties of 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 362.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146218363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).