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

C23H27FN2O8 — CID 17366596

IUPAC(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H25FN2O4.C2H2O4/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16;3-1(4)2(5)6/h4-6,11-13H,7-10,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQFKBZLVGLFKAJG-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.97
Rot. Bonds6

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

(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366596) has the molecular formula C23H27FN2O8 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17366596
Molecular FormulaC23H27FN2O8
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H25FN2O4.C2H2O4/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16;3-1(4)2(5)6/h4-6,11-13H,7-10,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQFKBZLVGLFKAJG-UHFFFAOYSA-N
XLogP1.97
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
(3-fluorophenyl)-[(2R)-2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988161
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17366596) is (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1cc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is QFKBZLVGLFKAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4.C2H2O4/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16;3-1(4)2(5)6/h4-6,11-13H,7-10,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 478.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).