2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C18H19F3N4O2 — CID 91631496

IUPAC2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-13-4-2-3-5-14(13)27-11-17(26)25-8-6-24(7-9-25)16-10-15(18(19,20)21)22-12-23-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyUTPQCQLLOVIUPV-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.53
Rot. Bonds4

About 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91631496) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91631496
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-13-4-2-3-5-14(13)27-11-17(26)25-8-6-24(7-9-25)16-10-15(18(19,20)21)22-12-23-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyUTPQCQLLOVIUPV-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91631496) is 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccccc1OCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is UTPQCQLLOVIUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-13-4-2-3-5-14(13)27-11-17(26)25-8-6-24(7-9-25)16-10-15(18(19,20)21)22-12-23-16/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 380.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91631496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).