1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

C21H23FN2O5 — CID 17365985

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O.C2H2O4/c20-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)19(23)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyCIHVMCROHPUAKS-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 17365985) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID17365985
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O.C2H2O4/c20-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)19(23)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyCIHVMCROHPUAKS-UHFFFAOYSA-N
XLogP1.87
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 2881130
1-(2-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine oxalate
CID 2933676
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
(3-Fluoro-phenyl)-[4-(2-methyl-cyclohexyl)-piperazin-1-yl]-methanone
CID 646569
(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-phenyl-methanone
CID 647296
[4-(3-Chloro-benzyl)-piperazin-1-yl]-(2-fluoro-phenyl)-methanone
CID 648267
(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 651045
(4-Bicyclo[2.2.1]hept-2-yl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
CID 651049
(4-Cycloheptyl-piperazin-1-yl)-phenyl-methanone
CID 654014
Ethyl 4-(2,4-difluorobenzyl)-1-piperazinecarboxylate oxalate
CID 2846018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 17365985) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is O=C(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is CIHVMCROHPUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O.C2H2O4/c20-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)19(23)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 402.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 17365985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).