[1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate

C24H22FN3O3 — CID 25186966

IUPAC[1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate
SMILESO=C(Nc1cc(F)ccc1N1CCC(OC(=O)c2ccccc2)CC1)c1ccncc1
InChIInChI=1S/C24H22FN3O3/c25-19-6-7-22(21(16-19)27-23(29)17-8-12-26-13-9-17)28-14-10-20(11-15-28)31-24(30)18-4-2-1-3-5-18/h1-9,12-13,16,20H,10-11,14-15H2,(H,27,29)
InChIKeyYTDRSLGACDOFBC-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.30
Rot. Bonds5

About [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate

[1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate (PubChem CID 25186966) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate
PubChem CID25186966
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name[1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate
SMILESO=C(Nc1cc(F)ccc1N1CCC(OC(=O)c2ccccc2)CC1)c1ccncc1
InChIInChI=1S/C24H22FN3O3/c25-19-6-7-22(21(16-19)27-23(29)17-8-12-26-13-9-17)28-14-10-20(11-15-28)31-24(30)18-4-2-1-3-5-18/h1-9,12-13,16,20H,10-11,14-15H2,(H,27,29)
InChIKeyYTDRSLGACDOFBC-UHFFFAOYSA-N
XLogP4.30
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate?
The IUPAC name of [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate (CID 25186966) is [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate.
What is the SMILES notation for [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate?
The canonical SMILES for [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate is O=C(Nc1cc(F)ccc1N1CCC(OC(=O)c2ccccc2)CC1)c1ccncc1.
What is the InChIKey of [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate?
The InChIKey is YTDRSLGACDOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-19-6-7-22(21(16-19)27-23(29)17-8-12-26-13-9-17)28-14-10-20(11-15-28)31-24(30)18-4-2-1-3-5-18/h1-9,12-13,16,20H,10-11,14-15H2,(H,27,29).
What are the key properties of [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate?
[1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate has a molecular weight of 419.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-2-(pyridine-4-carbonylamino)phenyl]piperidin-4-yl] benzoate is sourced from PubChem (CID 25186966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).