N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide

C20H16BrF4N5O — CID 53052206

IUPACN-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIInChI=1S/C20H16BrF4N5O/c21-12-5-6-14(13(22)11-12)28-19(31)30-9-7-29(8-10-30)18-17(20(23,24)25)26-15-3-1-2-4-16(15)27-18/h1-6,11H,7-10H2,(H,28,31)
InChIKeyJEUYTILICKKJJS-UHFFFAOYSA-N
MW498.28 g/mol
LogP4.90
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide

N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide (PubChem CID 53052206) has the molecular formula C20H16BrF4N5O and a molecular weight of 498.28 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
PubChem CID53052206
Molecular FormulaC20H16BrF4N5O
Molecular Weight498.28 g/mol
Exact Mass497.05
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIInChI=1S/C20H16BrF4N5O/c21-12-5-6-14(13(22)11-12)28-19(31)30-9-7-29(8-10-30)18-17(20(23,24)25)26-15-3-1-2-4-16(15)27-18/h1-6,11H,7-10H2,(H,28,31)
InChIKeyJEUYTILICKKJJS-UHFFFAOYSA-N
XLogP4.90
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
CID 53052187
N-(4-bromo-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)quinoxaline-2-carboxamide
CID 46365196
methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
CID 53052228
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 50805060
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50805222
N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 171854873
N-(2,4-difluorophenyl)-4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carboxamide
CID 53070100
4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 46335377
N-(4-bromo-2-fluorophenyl)-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 3860163
N-(2,4-difluorophenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375509
N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010095
2-piperidin-1-yl-3-(trifluoromethyl)quinoxaline
CID 4992006

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide (CID 53052206) is N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide is O=C(Nc1ccc(Br)cc1F)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide?
The InChIKey is JEUYTILICKKJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF4N5O/c21-12-5-6-14(13(22)11-12)28-19(31)30-9-7-29(8-10-30)18-17(20(23,24)25)26-15-3-1-2-4-16(15)27-18/h1-6,11H,7-10H2,(H,28,31).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide has a molecular weight of 498.28 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 53052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).