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

C27H34FN3O6 — CID 2903659

IUPAC[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
SMILESCCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3F)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32FN3O2.C2H2O4/c1-2-31-24-10-6-5-9-23(24)28-15-17-29(18-16-28)25(30)20-11-13-27(14-12-20)19-21-7-3-4-8-22(21)26;3-1(4)2(5)6/h3-10,20H,2,11-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyHOORFQBAYXVVAB-UHFFFAOYSA-N
MW515.58 g/mol
LogP2.94
Rot. Bonds6

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

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903659) has the molecular formula C27H34FN3O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
PubChem CID2903659
Molecular FormulaC27H34FN3O6
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
SMILESCCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3F)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32FN3O2.C2H2O4/c1-2-31-24-10-6-5-9-23(24)28-15-17-29(18-16-28)25(30)20-11-13-27(14-12-20)19-21-7-3-4-8-22(21)26;3-1(4)2(5)6/h3-10,20H,2,11-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyHOORFQBAYXVVAB-UHFFFAOYSA-N
XLogP2.94
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.94
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

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 171151329
[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 650798
[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-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methanone
CID 51362820
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151326
[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3901784
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone
CID 43920568
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2903698

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid (CID 2903659) is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid is CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3F)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is HOORFQBAYXVVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2.C2H2O4/c1-2-31-24-10-6-5-9-23(24)28-15-17-29(18-16-28)25(30)20-11-13-27(14-12-20)19-21-7-3-4-8-22(21)26;3-1(4)2(5)6/h3-10,20H,2,11-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 515.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).