1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid

C28H29FN2O6 — CID 123138681

IUPAC1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
SMILESO=C(Cc1cccnc1)N1CCC(Cc2ccc(OCc3cccc(F)c3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H27FN2O2.C2H2O4/c27-24-5-1-3-23(16-24)19-31-25-8-6-20(7-9-25)15-21-10-13-29(14-11-21)26(30)17-22-4-2-12-28-18-22;3-1(4)2(5)6/h1-9,12,16,18,21H,10-11,13-15,17,19H2;(H,3,4)(H,5,6)
InChIKeyXXEREDBZZQDFGT-UHFFFAOYSA-N
MW508.55 g/mol
LogP3.98
Rot. Bonds7

About 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid

1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid (PubChem CID 123138681) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
PubChem CID123138681
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Name1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
SMILESO=C(Cc1cccnc1)N1CCC(Cc2ccc(OCc3cccc(F)c3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H27FN2O2.C2H2O4/c27-24-5-1-3-23(16-24)19-31-25-8-6-20(7-9-25)15-21-10-13-29(14-11-21)26(30)17-22-4-2-12-28-18-22;3-1(4)2(5)6/h1-9,12,16,18,21H,10-11,13-15,17,19H2;(H,3,4)(H,5,6)
InChIKeyXXEREDBZZQDFGT-UHFFFAOYSA-N
XLogP3.98
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
The IUPAC name of 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid (CID 123138681) is 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
The canonical SMILES for 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid is O=C(Cc1cccnc1)N1CCC(Cc2ccc(OCc3cccc(F)c3)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
The InChIKey is XXEREDBZZQDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2.C2H2O4/c27-24-5-1-3-23(16-24)19-31-25-8-6-20(7-9-25)15-21-10-13-29(14-11-21)26(30)17-22-4-2-12-28-18-22;3-1(4)2(5)6/h1-9,12,16,18,21H,10-11,13-15,17,19H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid has a molecular weight of 508.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid is sourced from PubChem (CID 123138681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).