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

C25H25F3N2O4 — CID 17367038

IUPAC1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H23F3N2.C2H2O4/c24-23(25,26)22-8-4-3-7-21(22)17-28-13-11-27(12-14-28)16-18-9-10-19-5-1-2-6-20(19)15-18;3-1(4)2(5)6/h1-10,15H,11-14,16-17H2;(H,3,4)(H,5,6)
InChIKeyPGMRPQUIVOJULV-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.33
Rot. Bonds4

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

1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 17367038) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID17367038
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H23F3N2.C2H2O4/c24-23(25,26)22-8-4-3-7-21(22)17-28-13-11-27(12-14-28)16-18-9-10-19-5-1-2-6-20(19)15-18;3-1(4)2(5)6/h1-10,15H,11-14,16-17H2;(H,3,4)(H,5,6)
InChIKeyPGMRPQUIVOJULV-UHFFFAOYSA-N
XLogP4.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 17367038) is 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is FC(F)(F)c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is PGMRPQUIVOJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2.C2H2O4/c24-23(25,26)22-8-4-3-7-21(22)17-28-13-11-27(12-14-28)16-18-9-10-19-5-1-2-6-20(19)15-18;3-1(4)2(5)6/h1-10,15H,11-14,16-17H2;(H,3,4)(H,5,6).
What are the key properties of 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 474.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).