[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid

C20H20ClFN2O5 — CID 648267

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClFN2O.C2H2O4/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyZMWRIVSDCBYXAK-UHFFFAOYSA-N
MW422.84 g/mol
LogP2.59
Rot. Bonds3

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid (PubChem CID 648267) has the molecular formula C20H20ClFN2O5 and a molecular weight of 422.84 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
PubChem CID648267
Molecular FormulaC20H20ClFN2O5
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClFN2O.C2H2O4/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyZMWRIVSDCBYXAK-UHFFFAOYSA-N
XLogP2.59
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.59
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

(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid (CID 648267) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
The InChIKey is ZMWRIVSDCBYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O.C2H2O4/c19-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)20;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-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid has a molecular weight of 422.84 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 648267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).