3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride

C23H27ClFN3O — CID 45264120

IUPAC3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
SMILESCl.Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C23H26FN3O.ClH/c24-20-11-9-19(10-12-20)23-18-22(28-25-23)8-4-5-13-26-14-16-27(17-15-26)21-6-2-1-3-7-21;/h1-3,6-7,9-12,18H,4-5,8,13-17H2;1H
InChIKeyPVCUJAINQRZLFF-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.05
Rot. Bonds7

About 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride

3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride (PubChem CID 45264120) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
PubChem CID45264120
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
SMILESCl.Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C23H26FN3O.ClH/c24-20-11-9-19(10-12-20)23-18-22(28-25-23)8-4-5-13-26-14-16-27(17-15-26)21-6-2-1-3-7-21;/h1-3,6-7,9-12,18H,4-5,8,13-17H2;1H
InChIKeyPVCUJAINQRZLFF-UHFFFAOYSA-N
XLogP5.05
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride (CID 45264120) is 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride is Cl.Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
The InChIKey is PVCUJAINQRZLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O.ClH/c24-20-11-9-19(10-12-20)23-18-22(28-25-23)8-4-5-13-26-14-16-27(17-15-26)21-6-2-1-3-7-21;/h1-3,6-7,9-12,18H,4-5,8,13-17H2;1H.
What are the key properties of 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride has a molecular weight of 415.94 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).