7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile

C20H15ClF3N5O2 — CID 10575511

IUPAC7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n+](=O)c2ccc(Cl)cc2n1[O-]
InChIInChI=1S/C20H15ClF3N5O2/c21-14-4-5-16-17(11-14)28(30)18(12-25)19(29(16)31)27-8-6-26(7-9-27)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9H2
InChIKeyJXUMIZLSVDQFOR-UHFFFAOYSA-N
MW449.82 g/mol
LogP3.77
Rot. Bonds2

About 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile

7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile (PubChem CID 10575511) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile
PubChem CID10575511
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n+](=O)c2ccc(Cl)cc2n1[O-]
InChIInChI=1S/C20H15ClF3N5O2/c21-14-4-5-16-17(11-14)28(30)18(12-25)19(29(16)31)27-8-6-26(7-9-27)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9H2
InChIKeyJXUMIZLSVDQFOR-UHFFFAOYSA-N
XLogP3.77
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile (CID 10575511) is 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile is N#Cc1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n+](=O)c2ccc(Cl)cc2n1[O-].
What is the InChIKey of 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile?
The InChIKey is JXUMIZLSVDQFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c21-14-4-5-16-17(11-14)28(30)18(12-25)19(29(16)31)27-8-6-26(7-9-27)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9H2.
What are the key properties of 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile?
7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile has a molecular weight of 449.82 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 10575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).