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

C30H33ClFN3O — CID 45264072

IUPAC5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
SMILESCl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C30H32FN3O.ClH/c31-27-16-14-24(15-17-27)29-23-28(35-32-29)13-7-8-18-33-19-21-34(22-20-33)30(25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-6,9-12,14-17,23,30H,7-8,13,18-22H2;1H
InChIKeySGSGJMXCDBEXCJ-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.63
Rot. Bonds9

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

5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride (PubChem CID 45264072) has the molecular formula C30H33ClFN3O and a molecular weight of 506.07 g/mol. Its IUPAC name is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
PubChem CID45264072
Molecular FormulaC30H33ClFN3O
Molecular Weight506.07 g/mol
Exact Mass505.23
IUPAC Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
SMILESCl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C30H32FN3O.ClH/c31-27-16-14-24(15-17-27)29-23-28(35-32-29)13-7-8-18-33-19-21-34(22-20-33)30(25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-6,9-12,14-17,23,30H,7-8,13,18-22H2;1H
InChIKeySGSGJMXCDBEXCJ-UHFFFAOYSA-N
XLogP6.63
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.63
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-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride (CID 45264072) is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride is Cl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1.
What is the InChIKey of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride?
The InChIKey is SGSGJMXCDBEXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O.ClH/c31-27-16-14-24(15-17-27)29-23-28(35-32-29)13-7-8-18-33-19-21-34(22-20-33)30(25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-6,9-12,14-17,23,30H,7-8,13,18-22H2;1H.
What are the key properties of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride?
5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride has a molecular weight of 506.07 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).