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

C28H36FN3O7 — CID 650798

IUPAC[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
SMILESCCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C26H34FN3O3.C2H2O4/c1-3-33-24-9-8-20(18-25(24)32-2)19-28-12-10-21(11-13-28)26(31)30-16-14-29(15-17-30)23-7-5-4-6-22(23)27;3-1(4)2(5)6/h4-9,18,21H,3,10-17,19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDYUASIRETULZHC-UHFFFAOYSA-N
MW545.61 g/mol
LogP2.95
Rot. Bonds7

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

[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 650798) has the molecular formula C28H36FN3O7 and a molecular weight of 545.61 g/mol. Its IUPAC name is [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID650798
Molecular FormulaC28H36FN3O7
Molecular Weight545.61 g/mol
Exact Mass545.25
IUPAC Name[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
SMILESCCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C26H34FN3O3.C2H2O4/c1-3-33-24-9-8-20(18-25(24)32-2)19-28-12-10-21(11-13-28)26(31)30-16-14-29(15-17-30)23-7-5-4-6-22(23)27;3-1(4)2(5)6/h4-9,18,21H,3,10-17,19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDYUASIRETULZHC-UHFFFAOYSA-N
XLogP2.95
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.95
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

[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 171151329
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151326
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903659
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2903698
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid (CID 650798) is [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid is CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is DYUASIRETULZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3.C2H2O4/c1-3-33-24-9-8-20(18-25(24)32-2)19-28-12-10-21(11-13-28)26(31)30-16-14-29(15-17-30)23-7-5-4-6-22(23)27;3-1(4)2(5)6/h4-9,18,21H,3,10-17,19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?
[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 545.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 650798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).