1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid

C19H22FN3O4 — CID 163326429

IUPAC1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
SMILESFc1cccc(CN2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H20FN3.C2H2O4/c18-17-3-1-2-16(12-17)14-21-10-8-20(9-11-21)13-15-4-6-19-7-5-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeySNPJXJHALITOLH-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.69
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid

1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid (PubChem CID 163326429) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
PubChem CID163326429
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
SMILESFc1cccc(CN2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H20FN3.C2H2O4/c18-17-3-1-2-16(12-17)14-21-10-8-20(9-11-21)13-15-4-6-19-7-5-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeySNPJXJHALITOLH-UHFFFAOYSA-N
XLogP1.69
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
4-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol
CID 645747
1-(cyclohex-3-en-1-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879924

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid (CID 163326429) is 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid is Fc1cccc(CN2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The InChIKey is SNPJXJHALITOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3.C2H2O4/c18-17-3-1-2-16(12-17)14-21-10-8-20(9-11-21)13-15-4-6-19-7-5-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid has a molecular weight of 375.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 163326429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).