1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid

C28H31FN2O6 — CID 90483788

IUPAC1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C26H29FN2O2.C2H2O4/c1-30-25-12-9-23(17-26(25)31-20-22-5-3-2-4-6-22)19-29-15-13-28(14-16-29)18-21-7-10-24(27)11-8-21;3-1(4)2(5)6/h2-12,17H,13-16,18-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyXQMBPUPZMFSASB-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.89
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid

1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 90483788) has the molecular formula C28H31FN2O6 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID90483788
Molecular FormulaC28H31FN2O6
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C26H29FN2O2.C2H2O4/c1-30-25-12-9-23(17-26(25)31-20-22-5-3-2-4-6-22)19-29-15-13-28(14-16-29)18-21-7-10-24(27)11-8-21;3-1(4)2(5)6/h2-12,17H,13-16,18-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyXQMBPUPZMFSASB-UHFFFAOYSA-N
XLogP3.89
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902948
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid (CID 90483788) is 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XQMBPUPZMFSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2.C2H2O4/c1-30-25-12-9-23(17-26(25)31-20-22-5-3-2-4-6-22)19-29-15-13-28(14-16-29)18-21-7-10-24(27)11-8-21;3-1(4)2(5)6/h2-12,17H,13-16,18-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 510.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 90483788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).