tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate

C21H25BrFN3O3 — CID 22050958

IUPACtert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn(Cc3cccc(F)c3)c(=O)c2Br)CC1
InChIInChI=1S/C21H25BrFN3O3/c1-21(2,3)29-20(28)25-11-9-24(10-12-25)17-7-8-26(19(27)18(17)22)14-15-5-4-6-16(23)13-15/h4-8,13H,9-12,14H2,1-3H3
InChIKeyDZBFOPVLIKGEJH-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 22050958) has the molecular formula C21H25BrFN3O3 and a molecular weight of 466.35 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate
PubChem CID22050958
Molecular FormulaC21H25BrFN3O3
Molecular Weight466.35 g/mol
Exact Mass465.11
IUPAC Nametert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn(Cc3cccc(F)c3)c(=O)c2Br)CC1
InChIInChI=1S/C21H25BrFN3O3/c1-21(2,3)29-20(28)25-11-9-24(10-12-25)17-7-8-26(19(27)18(17)22)14-15-5-4-6-16(23)13-15/h4-8,13H,9-12,14H2,1-3H3
InChIKeyDZBFOPVLIKGEJH-UHFFFAOYSA-N
XLogP3.86
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate (CID 22050958) is tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccn(Cc3cccc(F)c3)c(=O)c2Br)CC1.
What is the InChIKey of tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DZBFOPVLIKGEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O3/c1-21(2,3)29-20(28)25-11-9-24(10-12-25)17-7-8-26(19(27)18(17)22)14-15-5-4-6-16(23)13-15/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 466.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 22050958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).