(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid

C22H23F3N2O6 — CID 650666

IUPAC(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H21F3N2O2.C2H2O4/c1-27-17-7-4-6-15(13-17)19(26)25-11-9-24(10-12-25)14-16-5-2-3-8-18(16)20(21,22)23;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGDSJDLDACIBZOS-UHFFFAOYSA-N
MW468.43 g/mol
LogP2.83
Rot. Bonds4

About (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid

(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 650666) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID650666
Molecular FormulaC22H23F3N2O6
Molecular Weight468.43 g/mol
Exact Mass468.15
IUPAC Name(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H21F3N2O2.C2H2O4/c1-27-17-7-4-6-15(13-17)19(26)25-11-9-24(10-12-25)14-16-5-2-3-8-18(16)20(21,22)23;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGDSJDLDACIBZOS-UHFFFAOYSA-N
XLogP2.83
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.83
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 (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid (CID 650666) is (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid is COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is GDSJDLDACIBZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2.C2H2O4/c1-27-17-7-4-6-15(13-17)19(26)25-11-9-24(10-12-25)14-16-5-2-3-8-18(16)20(21,22)23;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid?
(3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 468.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 650666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).