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

C25H29ClFN3O — CID 45259628

IUPAC5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
SMILESCl.Fc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIInChI=1S/C25H28FN3O.ClH/c26-24-11-4-5-12-25(24)29-18-16-28(17-19-29)15-7-6-10-23-20-22(27-30-23)14-13-21-8-2-1-3-9-21;/h1-5,8-9,11-14,20H,6-7,10,15-19H2;1H/b14-13+;
InChIKeyYXVMIHQPKNHWMO-IERUDJENSA-N
MW441.98 g/mol
LogP5.55
Rot. Bonds8

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

5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride (PubChem CID 45259628) has the molecular formula C25H29ClFN3O and a molecular weight of 441.98 g/mol. Its IUPAC name is 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
PubChem CID45259628
Molecular FormulaC25H29ClFN3O
Molecular Weight441.98 g/mol
Exact Mass441.20
IUPAC Name5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
SMILESCl.Fc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIInChI=1S/C25H28FN3O.ClH/c26-24-11-4-5-12-25(24)29-18-16-28(17-19-29)15-7-6-10-23-20-22(27-30-23)14-13-21-8-2-1-3-9-21;/h1-5,8-9,11-14,20H,6-7,10,15-19H2;1H/b14-13+;
InChIKeyYXVMIHQPKNHWMO-IERUDJENSA-N
XLogP5.55
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.55
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 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride (CID 45259628) is 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride is Cl.Fc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.
What is the InChIKey of 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
The InChIKey is YXVMIHQPKNHWMO-IERUDJENSA-N. The full InChI is InChI=1S/C25H28FN3O.ClH/c26-24-11-4-5-12-25(24)29-18-16-28(17-19-29)15-7-6-10-23-20-22(27-30-23)14-13-21-8-2-1-3-9-21;/h1-5,8-9,11-14,20H,6-7,10,15-19H2;1H/b14-13+;.
What are the key properties of 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride has a molecular weight of 441.98 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).