2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline

C21H20F3N5O3 — CID 44581371

IUPAC2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIInChI=1S/C21H20F3N5O3/c1-27-5-7-28(8-6-27)19-12-25-17-10-15(21(22,23)24)11-18(20(17)26-19)32-13-14-3-2-4-16(9-14)29(30)31/h2-4,9-12H,5-8,13H2,1H3
InChIKeyJJFOOFWKIJYIQQ-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.89
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline

2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline (PubChem CID 44581371) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline
PubChem CID44581371
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIInChI=1S/C21H20F3N5O3/c1-27-5-7-28(8-6-27)19-12-25-17-10-15(21(22,23)24)11-18(20(17)26-19)32-13-14-3-2-4-16(9-14)29(30)31/h2-4,9-12H,5-8,13H2,1H3
InChIKeyJJFOOFWKIJYIQQ-UHFFFAOYSA-N
XLogP3.89
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline (CID 44581371) is 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline is CN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline?
The InChIKey is JJFOOFWKIJYIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-27-5-7-28(8-6-27)19-12-25-17-10-15(21(22,23)24)11-18(20(17)26-19)32-13-14-3-2-4-16(9-14)29(30)31/h2-4,9-12H,5-8,13H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline?
2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline has a molecular weight of 447.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-8-[(3-nitrophenyl)methoxy]-6-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 44581371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).