tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

C20H30BrFN4O2 — CID 165137011

IUPACtert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3cc(Br)ccn3)CC2)CC1
InChIInChI=1S/C20H30BrFN4O2/c1-19(2,3)28-18(27)26-8-5-20(22,6-9-26)15-24-10-12-25(13-11-24)17-14-16(21)4-7-23-17/h4,7,14H,5-6,8-13,15H2,1-3H3
InChIKeyOUXOKVNTLIDCLQ-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 165137011) has the molecular formula C20H30BrFN4O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID165137011
Molecular FormulaC20H30BrFN4O2
Molecular Weight457.39 g/mol
Exact Mass456.15
IUPAC Nametert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3cc(Br)ccn3)CC2)CC1
InChIInChI=1S/C20H30BrFN4O2/c1-19(2,3)28-18(27)26-8-5-20(22,6-9-26)15-24-10-12-25(13-11-24)17-14-16(21)4-7-23-17/h4,7,14H,5-6,8-13,15H2,1-3H3
InChIKeyOUXOKVNTLIDCLQ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-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-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (CID 165137011) is tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3cc(Br)ccn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is OUXOKVNTLIDCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrFN4O2/c1-19(2,3)28-18(27)26-8-5-20(22,6-9-26)15-24-10-12-25(13-11-24)17-14-16(21)4-7-23-17/h4,7,14H,5-6,8-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 457.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165137011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).