(3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid

C22H25FN2O7 — CID 644622

IUPAC(3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23FN2O3.C2H2O4/c1-25-18-11-16(12-19(13-18)26-2)20(24)23-8-6-22(7-9-23)14-15-4-3-5-17(21)10-15;3-1(4)2(5)6/h3-5,10-13H,6-9,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIUUGJCFQBVTYNU-UHFFFAOYSA-N
MW448.45 g/mol
LogP1.96
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid

(3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 644622) has the molecular formula C22H25FN2O7 and a molecular weight of 448.45 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID644622
Molecular FormulaC22H25FN2O7
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name(3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23FN2O3.C2H2O4/c1-25-18-11-16(12-19(13-18)26-2)20(24)23-8-6-22(7-9-23)14-15-4-3-5-17(21)10-15;3-1(4)2(5)6/h3-5,10-13H,6-9,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIUUGJCFQBVTYNU-UHFFFAOYSA-N
XLogP1.96
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 644622) is (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is IUUGJCFQBVTYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3.C2H2O4/c1-25-18-11-16(12-19(13-18)26-2)20(24)23-8-6-22(7-9-23)14-15-4-3-5-17(21)10-15;3-1(4)2(5)6/h3-5,10-13H,6-9,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 448.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 644622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).