[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid

C23H27FN2O8 — CID 126476310

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H25FN2O4.C2H2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-6-4-5-7-17(15)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIMBWOIGRIXODLG-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.97
Rot. Bonds6

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (PubChem CID 126476310) has the molecular formula C23H27FN2O8 and a molecular weight of 478.47 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
PubChem CID126476310
Molecular FormulaC23H27FN2O8
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H25FN2O4.C2H2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-6-4-5-7-17(15)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIMBWOIGRIXODLG-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'}

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Related Compounds

[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367999
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (CID 126476310) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is COc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The InChIKey is IMBWOIGRIXODLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4.C2H2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-6-4-5-7-17(15)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)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 [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 126476310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).