2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C18H19F3N4O2 — CID 91892345

IUPAC2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-13(27-14-5-3-2-4-6-14)17(26)25-9-7-24(8-10-25)16-11-15(18(19,20)21)22-12-23-16/h2-6,11-13H,7-10H2,1H3
InChIKeyOQXNNLYFKHPTSJ-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.61
Rot. Bonds4

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

2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 91892345) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID91892345
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-13(27-14-5-3-2-4-6-14)17(26)25-9-7-24(8-10-25)16-11-15(18(19,20)21)22-12-23-16/h2-6,11-13H,7-10H2,1H3
InChIKeyOQXNNLYFKHPTSJ-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 91892345) is 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC(Oc1ccccc1)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is OQXNNLYFKHPTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-13(27-14-5-3-2-4-6-14)17(26)25-9-7-24(8-10-25)16-11-15(18(19,20)21)22-12-23-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 380.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91892345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).