oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone

C21H27F3N2O5 — CID 2932263

IUPACoxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H25F3N2O.C2H2O4/c20-19(21,22)17-9-3-2-7-15(17)13-23-10-6-8-16(14-23)18(25)24-11-4-1-5-12-24;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyAXKWNQLBGNABRM-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.09
Rot. Bonds3

About oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone

oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone (PubChem CID 2932263) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
PubChem CID2932263
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Nameoxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H25F3N2O.C2H2O4/c20-19(21,22)17-9-3-2-7-15(17)13-23-10-6-8-16(14-23)18(25)24-11-4-1-5-12-24;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyAXKWNQLBGNABRM-UHFFFAOYSA-N
XLogP3.09
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.09
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-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine oxalate
CID 2933676
N,N-diethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 2838111
N-benzyl-1-(3-cyclohexen-1-ylmethyl)-N-ethyl-4-piperidinecarboxamide oxalate
CID 2903453
N-benzyl-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 2930928
1-{[1-(4-Fluorobenzyl)-4-piperidinyl]carbonyl}-4-(3-phenyl-2-propen-1-yl)piperazine oxalate
CID 5731018
(1-benzylpiperidin-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone oxalate
CID 9551835
(3,4-dihydroisoquinolin-2(1H)-yl)(1-(3-methylbenzyl)piperidin-3-yl)methanone oxalate
CID 9551836
Oxalic acid;phenyl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 16192578
(3,4-dihydroisoquinolin-2(1H)-yl)(1-(2-fluorobenzyl)piperidin-3-yl)methanone oxalate
CID 16682280
(1-(4-Methylbenzyl)piperidin-3-yl)(pyrrolidin-1-yl)methanone oxalate
CID 24747461
(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
1-(4-Fluoro-benzyl)-piperidine-4-carboxylic acid benzyl-methyl-amide
CID 651305

Frequently Asked Questions

What is the IUPAC name of oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone?
The IUPAC name of oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone (CID 2932263) is oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone is O=C(C1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone?
The InChIKey is AXKWNQLBGNABRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O.C2H2O4/c20-19(21,22)17-9-3-2-7-15(17)13-23-10-6-8-16(14-23)18(25)24-11-4-1-5-12-24;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone?
oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone has a molecular weight of 444.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;piperidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 2932263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).