[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C18H17BrFN3O3 — CID 50926041

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cncc(Br)c1
InChIInChI=1S/C18H17BrFN3O3/c19-14-9-13(10-21-11-14)18(25)26-12-17(24)23-7-5-22(6-8-23)16-4-2-1-3-15(16)20/h1-4,9-11H,5-8,12H2
InChIKeyCTJNUSLXBWZSEK-UHFFFAOYSA-N
MW422.25 g/mol
LogP2.49
Rot. Bonds4

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 50926041) has the molecular formula C18H17BrFN3O3 and a molecular weight of 422.25 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID50926041
Molecular FormulaC18H17BrFN3O3
Molecular Weight422.25 g/mol
Exact Mass421.04
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cncc(Br)c1
InChIInChI=1S/C18H17BrFN3O3/c19-14-9-13(10-21-11-14)18(25)26-12-17(24)23-7-5-22(6-8-23)16-4-2-1-3-15(16)20/h1-4,9-11H,5-8,12H2
InChIKeyCTJNUSLXBWZSEK-UHFFFAOYSA-N
XLogP2.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490408
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483558
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 34650637
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 55400349
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924450
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 50926041) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cncc(Br)c1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is CTJNUSLXBWZSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O3/c19-14-9-13(10-21-11-14)18(25)26-12-17(24)23-7-5-22(6-8-23)16-4-2-1-3-15(16)20/h1-4,9-11H,5-8,12H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 422.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 50926041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).