[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone

C23H23F2N2O3+ — CID 8530428

IUPAC[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
SMILESCOc1ccc(F)cc1C[NH+]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C23H22F2N2O3/c1-29-20-7-6-19(25)14-17(20)15-26-10-12-27(13-11-26)23(28)22-9-8-21(30-22)16-2-4-18(24)5-3-16/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyFIOPJYUELIPJSG-UHFFFAOYSA-O
MW413.44 g/mol
LogP2.77
Rot. Bonds5

About [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone

[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone (PubChem CID 8530428) has the molecular formula C23H23F2N2O3+ and a molecular weight of 413.44 g/mol. Its IUPAC name is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
PubChem CID8530428
Molecular FormulaC23H23F2N2O3+
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
SMILESCOc1ccc(F)cc1C[NH+]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C23H22F2N2O3/c1-29-20-7-6-19(25)14-17(20)15-26-10-12-27(13-11-26)23(28)22-9-8-21(30-22)16-2-4-18(24)5-3-16/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyFIOPJYUELIPJSG-UHFFFAOYSA-O
XLogP2.77
TPSA47.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 9071291
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
CID 4753848
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[5-(5-fluoro-2-methoxyphenyl)furan-2-yl]-pyrrolidin-1-ylmethanone
CID 72864790
[5-(4-fluorophenyl)furan-2-yl]-morpholin-4-ylmethanone
CID 4307207
(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
CID 44661595
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
[4-(2-ethoxyphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 35514584
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
1,4-diazepan-1-yl-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 94296837
[5-(4-fluorophenyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17447640
[5-(4-fluorophenyl)furan-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429882

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone (CID 8530428) is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone is COc1ccc(F)cc1C[NH+]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1.
What is the InChIKey of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
The InChIKey is FIOPJYUELIPJSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F2N2O3/c1-29-20-7-6-19(25)14-17(20)15-26-10-12-27(13-11-26)23(28)22-9-8-21(30-22)16-2-4-18(24)5-3-16/h2-9,14H,10-13,15H2,1H3/p+1.
What are the key properties of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone?
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone has a molecular weight of 413.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 8530428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).