1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one

C25H27FN2O3 — CID 10224056

IUPAC1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCC(COc2ccccc2-c2ccno2)C1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3/c26-21-11-9-20(10-12-21)23(29)7-4-16-28-15-3-5-19(17-28)18-30-24-8-2-1-6-22(24)25-13-14-27-31-25/h1-2,6,8-14,19H,3-5,7,15-18H2
InChIKeyNXKPLXBFXVWYFA-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.23
Rot. Bonds9

About 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one (PubChem CID 10224056) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one
PubChem CID10224056
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCC(COc2ccccc2-c2ccno2)C1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3/c26-21-11-9-20(10-12-21)23(29)7-4-16-28-15-3-5-19(17-28)18-30-24-8-2-1-6-22(24)25-13-14-27-31-25/h1-2,6,8-14,19H,3-5,7,15-18H2
InChIKeyNXKPLXBFXVWYFA-UHFFFAOYSA-N
XLogP5.23
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one (CID 10224056) is 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one is O=C(CCCN1CCCC(COc2ccccc2-c2ccno2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is NXKPLXBFXVWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-21-11-9-20(10-12-21)23(29)7-4-16-28-15-3-5-19(17-28)18-30-24-8-2-1-6-22(24)25-13-14-27-31-25/h1-2,6,8-14,19H,3-5,7,15-18H2.
What are the key properties of 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 422.50 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-[[2-(1,2-oxazol-5-yl)phenoxy]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 10224056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).