tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate

C21H23F2N3O4 — CID 121446916

IUPACtert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2F)CC1
InChIInChI=1S/C21H23F2N3O4/c1-21(2,3)30-20(28)26-12-10-25(11-13-26)19(27)16-8-9-17(24-18(16)23)29-15-6-4-14(22)5-7-15/h4-9H,10-13H2,1-3H3
InChIKeyGDXYMTTUUMKLOW-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 121446916) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID121446916
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2F)CC1
InChIInChI=1S/C21H23F2N3O4/c1-21(2,3)30-20(28)26-12-10-25(11-13-26)19(27)16-8-9-17(24-18(16)23)29-15-6-4-14(22)5-7-15/h4-9H,10-13H2,1-3H3
InChIKeyGDXYMTTUUMKLOW-UHFFFAOYSA-N
XLogP3.85
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 121446916) is tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is GDXYMTTUUMKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-21(2,3)30-20(28)26-12-10-25(11-13-26)19(27)16-8-9-17(24-18(16)23)29-15-6-4-14(22)5-7-15/h4-9H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 121446916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).