3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole

C24H28FN3O2 — CID 22727324

IUPAC3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C24H28FN3O2/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3
InChIKeyHIIUKDCXWBFGHZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.63
Rot. Bonds8

About 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole

3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole (PubChem CID 22727324) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole
PubChem CID22727324
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C24H28FN3O2/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3
InChIKeyHIIUKDCXWBFGHZ-UHFFFAOYSA-N
XLogP4.63
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole (CID 22727324) is 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole is COc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole?
The InChIKey is HIIUKDCXWBFGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole?
3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole has a molecular weight of 409.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole is sourced from PubChem (CID 22727324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).