oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

C20H22F3N3O4 — CID 17366785

IUPACoxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H20F3N3.C2H2O4/c19-18(20,21)17-7-2-1-5-15(17)13-23-9-11-24(12-10-23)14-16-6-3-4-8-22-16;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyZBOAXSVGLDFEGM-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.57
Rot. Bonds4

About oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 17366785) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID17366785
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Nameoxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H20F3N3.C2H2O4/c19-18(20,21)17-7-2-1-5-15(17)13-23-9-11-24(12-10-23)14-16-6-3-4-8-22-16;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyZBOAXSVGLDFEGM-UHFFFAOYSA-N
XLogP2.57
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 17366785) is oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1ccccc1CN1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is ZBOAXSVGLDFEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3.C2H2O4/c19-18(20,21)17-7-2-1-5-15(17)13-23-9-11-24(12-10-23)14-16-6-3-4-8-22-16;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 425.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 17366785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).