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

C20H20BrFN2O5 — CID 17366433

IUPAC[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H18BrFN2O.C2H2O4/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyJLZHYMIVKOJSGM-UHFFFAOYSA-N
MW467.29 g/mol
LogP2.70
Rot. Bonds3

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

[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (PubChem CID 17366433) has the molecular formula C20H20BrFN2O5 and a molecular weight of 467.29 g/mol. Its IUPAC name is [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
PubChem CID17366433
Molecular FormulaC20H20BrFN2O5
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Name[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H18BrFN2O.C2H2O4/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyJLZHYMIVKOJSGM-UHFFFAOYSA-N
XLogP2.70
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)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

[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 32521987
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (CID 17366433) is [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The InChIKey is JLZHYMIVKOJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O.C2H2O4/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid has a molecular weight of 467.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 17366433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).