2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid

C17H20F3NO5 — CID 24792238

IUPAC2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid
SMILESCC1CCN(CC(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H18F3NO.C2H2O4/c1-11-5-7-19(8-6-11)10-14(20)12-3-2-4-13(9-12)15(16,17)18;3-1(4)2(5)6/h2-4,9,11H,5-8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyGESUBUFPAYFYBA-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid

2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid (PubChem CID 24792238) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid
PubChem CID24792238
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid
SMILESCC1CCN(CC(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H18F3NO.C2H2O4/c1-11-5-7-19(8-6-11)10-14(20)12-3-2-4-13(9-12)15(16,17)18;3-1(4)2(5)6/h2-4,9,11H,5-8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyGESUBUFPAYFYBA-UHFFFAOYSA-N
XLogP2.78
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone;oxalic acid
CID 16240777
4F 4PP oxalate
CID 24745966
Ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]piperidine-3-carboxylate;oxalic acid
CID 16242959
(1-Benzylpiperidin-4-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 49859856
(4-Fluorophenyl)-[1-(5-phenylpentyl)piperidin-4-yl]methanone;oxalic acid
CID 49859860
(4-Fluorophenyl)-[1-(3-phenylpropyl)piperidin-4-yl]methanone;oxalic acid
CID 49859861
(4-Fluorophenyl)-[1-(2-phenylethyl)piperidin-4-yl]methanone;oxalic acid
CID 54585695
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
2-(4-Methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2474390
(1-Ethylpiperidin-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21614445
4-(3-Oxo-3-phenylpropyl)piperidine trifluoroacetate
CID 22458282
2-(1-Methylpiperidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22613944

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid (CID 24792238) is 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid is CC1CCN(CC(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid?
The InChIKey is GESUBUFPAYFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO.C2H2O4/c1-11-5-7-19(8-6-11)10-14(20)12-3-2-4-13(9-12)15(16,17)18;3-1(4)2(5)6/h2-4,9,11H,5-8,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid?
2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid has a molecular weight of 375.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid is sourced from PubChem (CID 24792238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).