3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole

C26H26FN3O2 — CID 11201279

IUPAC3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
SMILESFc1ccccc1OC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C26H26FN3O2/c27-22-11-5-7-13-25(22)31-23(20-8-2-1-3-9-20)14-15-29-16-18-30(19-17-29)26-21-10-4-6-12-24(21)32-28-26/h1-13,23H,14-19H2
InChIKeyUUXHFPQOQYHMLD-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.30
Rot. Bonds7

About 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole

3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole (PubChem CID 11201279) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
PubChem CID11201279
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
SMILESFc1ccccc1OC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C26H26FN3O2/c27-22-11-5-7-13-25(22)31-23(20-8-2-1-3-9-20)14-15-29-16-18-30(19-17-29)26-21-10-4-6-12-24(21)32-28-26/h1-13,23H,14-19H2
InChIKeyUUXHFPQOQYHMLD-UHFFFAOYSA-N
XLogP5.30
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole (CID 11201279) is 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole is Fc1ccccc1OC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
The InChIKey is UUXHFPQOQYHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-22-11-5-7-13-25(22)31-23(20-8-2-1-3-9-20)14-15-29-16-18-30(19-17-29)26-21-10-4-6-12-24(21)32-28-26/h1-13,23H,14-19H2.
What are the key properties of 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole has a molecular weight of 431.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 11201279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).