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

C18H19FN2O6 — CID 17366413

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN2O2.C2H2O4/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)
InChIKeyCMMTVCQQRPJHJD-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.53
Rot. Bonds3

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

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid (PubChem CID 17366413) has the molecular formula C18H19FN2O6 and a molecular weight of 378.36 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid
PubChem CID17366413
Molecular FormulaC18H19FN2O6
Molecular Weight378.36 g/mol
Exact Mass378.12
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN2O2.C2H2O4/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)
InChIKeyCMMTVCQQRPJHJD-UHFFFAOYSA-N
XLogP1.53
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.53
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-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid (CID 17366413) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid?
The InChIKey is CMMTVCQQRPJHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2.C2H2O4/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid has a molecular weight of 378.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid is sourced from PubChem (CID 17366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).