tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate

C21H25BrFN3O2 — CID 68748478

IUPACtert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cncc(Br)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H25BrFN3O2/c1-21(2,3)28-20(27)26-9-8-25(13-15-10-17(22)12-24-11-15)19(14-26)16-4-6-18(23)7-5-16/h4-7,10-12,19H,8-9,13-14H2,1-3H3
InChIKeyJGKNIAROXFQYGJ-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 68748478) has the molecular formula C21H25BrFN3O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
PubChem CID68748478
Molecular FormulaC21H25BrFN3O2
Molecular Weight450.35 g/mol
Exact Mass449.11
IUPAC Nametert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cncc(Br)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H25BrFN3O2/c1-21(2,3)28-20(27)26-9-8-25(13-15-10-17(22)12-24-11-15)19(14-26)16-4-6-18(23)7-5-16/h4-7,10-12,19H,8-9,13-14H2,1-3H3
InChIKeyJGKNIAROXFQYGJ-UHFFFAOYSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702
Tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56665588
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
Ethyl 4-[(5-phenyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 46044402
tert-Butyl 2-(pyridin-3-yl)piperidine-1-carboxylate
CID 11032699
tert-Butyl (S)-2-(pyridin-3-yl)piperidine-1-carboxylate
CID 51041871
2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 100699557
Ethyl 4-[5-(4-fluorophenyl)-5-(3-pyridinyl)pentyl]2-methyl-1-piperazinecarboxylate
CID 15167760
Tert-butyl 4-[(2-fluoro-3-pyridinyl)methyl]piperidine-1-carboxylate
CID 19698666
Ethyl 4-[(4-fluorophenyl)(3-pyridinyl)methylene]-1-piperidinecarboxylate
CID 23326079
6-Allyl-3-(1-(5-bromopyridin-2-yl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate (CID 68748478) is tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cncc(Br)c2)C(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is JGKNIAROXFQYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O2/c1-21(2,3)28-20(27)26-9-8-25(13-15-10-17(22)12-24-11-15)19(14-26)16-4-6-18(23)7-5-16/h4-7,10-12,19H,8-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68748478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).