5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one

C18H17F3N2O4 — CID 27378255

IUPAC5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one
SMILESCOc1coc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1=O
InChIInChI=1S/C18H17F3N2O4/c1-26-16-11-27-15(10-14(16)24)17(25)23-7-5-22(6-8-23)13-4-2-3-12(9-13)18(19,20)21/h2-4,9-11H,5-8H2,1H3
InChIKeyPXALUYWKSCPWEZ-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.63
Rot. Bonds3

About 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one

5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one (PubChem CID 27378255) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one
PubChem CID27378255
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one
SMILESCOc1coc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1=O
InChIInChI=1S/C18H17F3N2O4/c1-26-16-11-27-15(10-14(16)24)17(25)23-7-5-22(6-8-23)13-4-2-3-12(9-13)18(19,20)21/h2-4,9-11H,5-8H2,1H3
InChIKeyPXALUYWKSCPWEZ-UHFFFAOYSA-N
XLogP2.63
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
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
N-[2-(4-benzylpiperazin-1-yl)-2-methylpropyl]-2-methoxy-N-phenylacetamide
CID 126539774
2-(2,3-Dihydroindol-1-ylmethyl)-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7178232
N,N-diethyl-2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 7178389
2-Methoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;hydrochloride
CID 16192820
N-(2,3-dimethylphenyl)-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 16802988
5-(2-(indolin-1-yl)-2-oxoethoxy)-2-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-4-one
CID 16812832
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(o-tolyl)acetamide
CID 16830099
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(o-tolyl)acetamide
CID 18575663
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(p-tolyl)acetamide
CID 18575668
N-(4-ethylphenyl)-2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetamide
CID 18575672
3-[2-[4-(3-Fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
CID 162673412

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one (CID 27378255) is 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one is COc1coc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1=O.
What is the InChIKey of 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one?
The InChIKey is PXALUYWKSCPWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-26-16-11-27-15(10-14(16)24)17(25)23-7-5-22(6-8-23)13-4-2-3-12(9-13)18(19,20)21/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one?
5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one has a molecular weight of 382.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyran-4-one is sourced from PubChem (CID 27378255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).