1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine

C19H23BrFN3O2 — CID 23542049

IUPAC1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(C(C)N2CCN(c3ccc(Br)c(OC)n3)CC2)cc1F
InChIInChI=1S/C19H23BrFN3O2/c1-13(14-4-6-17(25-2)16(21)12-14)23-8-10-24(11-9-23)18-7-5-15(20)19(22-18)26-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyBHURTVUPZOGVNU-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.88
Rot. Bonds5

About 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine

1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine (PubChem CID 23542049) has the molecular formula C19H23BrFN3O2 and a molecular weight of 424.31 g/mol. Its IUPAC name is 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
PubChem CID23542049
Molecular FormulaC19H23BrFN3O2
Molecular Weight424.31 g/mol
Exact Mass423.10
IUPAC Name1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(C(C)N2CCN(c3ccc(Br)c(OC)n3)CC2)cc1F
InChIInChI=1S/C19H23BrFN3O2/c1-13(14-4-6-17(25-2)16(21)12-14)23-8-10-24(11-9-23)18-7-5-15(20)19(22-18)26-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyBHURTVUPZOGVNU-UHFFFAOYSA-N
XLogP3.88
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine (CID 23542049) is 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine is COc1ccc(C(C)N2CCN(c3ccc(Br)c(OC)n3)CC2)cc1F.
What is the InChIKey of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
The InChIKey is BHURTVUPZOGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O2/c1-13(14-4-6-17(25-2)16(21)12-14)23-8-10-24(11-9-23)18-7-5-15(20)19(22-18)26-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine has a molecular weight of 424.31 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 23542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).