4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C23H19BrF3N5O — CID 50805222

IUPAC4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H19BrF3N5O/c24-15-7-8-19-18(14-15)28-21(20-6-3-9-32(19)20)30-10-12-31(13-11-30)22(33)29-17-5-2-1-4-16(17)23(25,26)27/h1-9,14H,10-13H2,(H,29,33)
InChIKeyAEAPNEMZFWQSEE-UHFFFAOYSA-N
MW518.34 g/mol
LogP5.62
Rot. Bonds2

About 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 50805222) has the molecular formula C23H19BrF3N5O and a molecular weight of 518.34 g/mol. Its IUPAC name is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID50805222
Molecular FormulaC23H19BrF3N5O
Molecular Weight518.34 g/mol
Exact Mass517.07
IUPAC Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H19BrF3N5O/c24-15-7-8-19-18(14-15)28-21(20-6-3-9-32(19)20)30-10-12-31(13-11-30)22(33)29-17-5-2-1-4-16(17)23(25,26)27/h1-9,14H,10-13H2,(H,29,33)
InChIKeyAEAPNEMZFWQSEE-UHFFFAOYSA-N
XLogP5.62
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate
CID 50805289
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-(4-fluorophenyl)piperazine-1-carboxamide
CID 50805291
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 50805150
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 50805283
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 20876985
[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 46259536
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 50805348
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
N-(2-chloro-4-methylphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazine-1-carboxamide
CID 50805246

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 50805222) is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1.
What is the InChIKey of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is AEAPNEMZFWQSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N5O/c24-15-7-8-19-18(14-15)28-21(20-6-3-9-32(19)20)30-10-12-31(13-11-30)22(33)29-17-5-2-1-4-16(17)23(25,26)27/h1-9,14H,10-13H2,(H,29,33).
What are the key properties of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 518.34 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 50805222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).