[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid

C19H20FN3O5 — CID 11948885

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H18FN3O.C2H2O4/c18-16-5-1-3-14(11-16)13-20-7-9-21(10-8-20)17(22)15-4-2-6-19-12-15;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6)
InChIKeyJHKZYDLITDLXNP-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.33
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid (PubChem CID 11948885) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
PubChem CID11948885
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H18FN3O.C2H2O4/c18-16-5-1-3-14(11-16)13-20-7-9-21(10-8-20)17(22)15-4-2-6-19-12-15;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6)
InChIKeyJHKZYDLITDLXNP-UHFFFAOYSA-N
XLogP1.33
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.33
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 [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid (CID 11948885) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
The InChIKey is JHKZYDLITDLXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O.C2H2O4/c18-16-5-1-3-14(11-16)13-20-7-9-21(10-8-20)17(22)15-4-2-6-19-12-15;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid has a molecular weight of 389.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid is sourced from PubChem (CID 11948885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).