[5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid

C19H19BF4N2O4 — CID 132609412

IUPAC[5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(F)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19BF4N2O4/c21-14-3-1-12(16(10-14)20(28)29)9-18(27)26-7-5-15(6-8-26)30-17-4-2-13(11-25-17)19(22,23)24/h1-4,10-11,15,28-29H,5-9H2
InChIKeySUAPSCJWRRDSDV-UHFFFAOYSA-N
MW426.18 g/mol
LogP1.53
Rot. Bonds5

About [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid

[5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid (PubChem CID 132609412) has the molecular formula C19H19BF4N2O4 and a molecular weight of 426.18 g/mol. Its IUPAC name is [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid
PubChem CID132609412
Molecular FormulaC19H19BF4N2O4
Molecular Weight426.18 g/mol
Exact Mass426.14
IUPAC Name[5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(F)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19BF4N2O4/c21-14-3-1-12(16(10-14)20(28)29)9-18(27)26-7-5-15(6-8-26)30-17-4-2-13(11-25-17)19(22,23)24/h1-4,10-11,15,28-29H,5-9H2
InChIKeySUAPSCJWRRDSDV-UHFFFAOYSA-N
XLogP1.53
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid (CID 132609412) is [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid is O=C(Cc1ccc(F)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid?
The InChIKey is SUAPSCJWRRDSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF4N2O4/c21-14-3-1-12(16(10-14)20(28)29)9-18(27)26-7-5-15(6-8-26)30-17-4-2-13(11-25-17)19(22,23)24/h1-4,10-11,15,28-29H,5-9H2.
What are the key properties of [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid?
[5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid has a molecular weight of 426.18 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[2-oxo-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethyl]phenyl]boronic acid is sourced from PubChem (CID 132609412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).