1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

C22H25F3N2O4 — CID 17366959

IUPAC1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2.C2H2O4/c1-16-5-4-6-17(13-16)14-24-9-11-25(12-10-24)15-18-7-2-3-8-19(18)20(21,22)23;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyOEUFLTCEUDCCIR-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.49
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 17366959) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID17366959
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2.C2H2O4/c1-16-5-4-6-17(13-16)14-24-9-11-25(12-10-24)15-18-7-2-3-8-19(18)20(21,22)23;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyOEUFLTCEUDCCIR-UHFFFAOYSA-N
XLogP3.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.49
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-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 17366959) is 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is Cc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is OEUFLTCEUDCCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2.C2H2O4/c1-16-5-4-6-17(13-16)14-24-9-11-25(12-10-24)15-18-7-2-3-8-19(18)20(21,22)23;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 438.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).