tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

C20H30BrFN4O2 — CID 165137602

IUPACtert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(c3cc(Br)c(F)cn3)CC2)CC1
InChIInChI=1S/C20H30BrFN4O2/c1-20(2,3)28-19(27)26-10-8-24(9-11-26)14-15-4-6-25(7-5-15)18-12-16(21)17(22)13-23-18/h12-13,15H,4-11,14H2,1-3H3
InChIKeyYRPKRTIMMMFFON-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 165137602) has the molecular formula C20H30BrFN4O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID165137602
Molecular FormulaC20H30BrFN4O2
Molecular Weight457.39 g/mol
Exact Mass456.15
IUPAC Nametert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(c3cc(Br)c(F)cn3)CC2)CC1
InChIInChI=1S/C20H30BrFN4O2/c1-20(2,3)28-19(27)26-10-8-24(9-11-26)14-15-4-6-25(7-5-15)18-12-16(21)17(22)13-23-18/h12-13,15H,4-11,14H2,1-3H3
InChIKeyYRPKRTIMMMFFON-UHFFFAOYSA-N
XLogP3.75
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 165137602) is tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(c3cc(Br)c(F)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YRPKRTIMMMFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrFN4O2/c1-20(2,3)28-19(27)26-10-8-24(9-11-26)14-15-4-6-25(7-5-15)18-12-16(21)17(22)13-23-18/h12-13,15H,4-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 457.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 165137602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).