3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one

C18H19F3N2O3 — CID 90741067

IUPAC3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccccc3C(F)(F)F)CC2)o1
InChIInChI=1S/C18H19F3N2O3/c1-12-10-15(24)17(25)16(26-12)11-22-6-8-23(9-7-22)14-5-3-2-4-13(14)18(19,20)21/h2-5,10,25H,6-9,11H2,1H3
InChIKeyQVPTTYDHELCBAA-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.99
Rot. Bonds3

About 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one

3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 90741067) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID90741067
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccccc3C(F)(F)F)CC2)o1
InChIInChI=1S/C18H19F3N2O3/c1-12-10-15(24)17(25)16(26-12)11-22-6-8-23(9-7-22)14-5-3-2-4-13(14)18(19,20)21/h2-5,10,25H,6-9,11H2,1H3
InChIKeyQVPTTYDHELCBAA-UHFFFAOYSA-N
XLogP2.99
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-pyran-4-one
CID 1478125
2-{[4-(2,3-dimethylphenyl)piperazino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478134
3-Hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 11347112
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11290109
3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4H-pyran-4-one
CID 11372074
2-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 11738651
6-(Chloromethyl)-3-hydroxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 24905371
5-methoxy-2-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-4H-pyran-4-one
CID 27378255
6-(Chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 71591754
6-(Chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 71591755
5-Hydroxy-2-[[methyl-(1-phenylpiperidin-3-yl)amino]methyl]pyran-4-one
CID 71866265
6-(Chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347427

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (CID 90741067) is 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccccc3C(F)(F)F)CC2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is QVPTTYDHELCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-12-10-15(24)17(25)16(26-12)11-22-6-8-23(9-7-22)14-5-3-2-4-13(14)18(19,20)21/h2-5,10,25H,6-9,11H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 368.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 90741067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).