1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid

C26H27FN2O4 — CID 23724282

IUPAC1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H25FN2.C2H2O4/c25-23-13-11-20(12-14-23)19-26-15-17-27(18-16-26)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,24H,15-19H2;(H,3,4)(H,5,6)
InChIKeyBGBXXNPRFBJTOU-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.89
Rot. Bonds5

About 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid

1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 23724282) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID23724282
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H25FN2.C2H2O4/c25-23-13-11-20(12-14-23)19-26-15-17-27(18-16-26)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,24H,15-19H2;(H,3,4)(H,5,6)
InChIKeyBGBXXNPRFBJTOU-UHFFFAOYSA-N
XLogP3.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid (CID 23724282) is 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid is Fc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is BGBXXNPRFBJTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2.C2H2O4/c25-23-13-11-20(12-14-23)19-26-15-17-27(18-16-26)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,24H,15-19H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 450.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 23724282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).