[1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate

C27H28FNO3 — CID 123347383

IUPAC[1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate
SMILESO=C(OC1CCN(Cc2ccccc2)C(COCc2ccccc2)C1F)c1ccccc1
InChIInChI=1S/C27H28FNO3/c28-26-24(20-31-19-22-12-6-2-7-13-22)29(18-21-10-4-1-5-11-21)17-16-25(26)32-27(30)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2
InChIKeyXAPPFAHXVAVPGR-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.04
Rot. Bonds8

About [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate

[1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate (PubChem CID 123347383) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate
PubChem CID123347383
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name[1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate
SMILESO=C(OC1CCN(Cc2ccccc2)C(COCc2ccccc2)C1F)c1ccccc1
InChIInChI=1S/C27H28FNO3/c28-26-24(20-31-19-22-12-6-2-7-13-22)29(18-21-10-4-1-5-11-21)17-16-25(26)32-27(30)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2
InChIKeyXAPPFAHXVAVPGR-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate?
The IUPAC name of [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate (CID 123347383) is [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate?
The canonical SMILES for [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate is O=C(OC1CCN(Cc2ccccc2)C(COCc2ccccc2)C1F)c1ccccc1.
What is the InChIKey of [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate?
The InChIKey is XAPPFAHXVAVPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c28-26-24(20-31-19-22-12-6-2-7-13-22)29(18-21-10-4-1-5-11-21)17-16-25(26)32-27(30)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2.
What are the key properties of [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate?
[1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate has a molecular weight of 433.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 123347383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).