6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole

C22H24F2N2O2 — CID 22068225

IUPAC6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole
SMILESFc1ccc(CN2CCC(CCCOc3noc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C22H24F2N2O2/c23-18-5-3-17(4-6-18)15-26-11-9-16(10-12-26)2-1-13-27-22-20-8-7-19(24)14-21(20)28-25-22/h3-8,14,16H,1-2,9-13,15H2
InChIKeyFEBOLORJVQACDB-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.18
Rot. Bonds7

About 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole

6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole (PubChem CID 22068225) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole
PubChem CID22068225
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole
SMILESFc1ccc(CN2CCC(CCCOc3noc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C22H24F2N2O2/c23-18-5-3-17(4-6-18)15-26-11-9-16(10-12-26)2-1-13-27-22-20-8-7-19(24)14-21(20)28-25-22/h3-8,14,16H,1-2,9-13,15H2
InChIKeyFEBOLORJVQACDB-UHFFFAOYSA-N
XLogP5.18
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.18
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 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole (CID 22068225) is 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole is Fc1ccc(CN2CCC(CCCOc3noc4cc(F)ccc34)CC2)cc1.
What is the InChIKey of 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole?
The InChIKey is FEBOLORJVQACDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-18-5-3-17(4-6-18)15-26-11-9-16(10-12-26)2-1-13-27-22-20-8-7-19(24)14-21(20)28-25-22/h3-8,14,16H,1-2,9-13,15H2.
What are the key properties of 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole?
6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole has a molecular weight of 386.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propoxy]-1,2-benzoxazole is sourced from PubChem (CID 22068225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).