2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline

C27H25F3N4O — CID 44581760

IUPAC2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc(OCc5ccccc5)cc4)c3n2)CC1
InChIInChI=1S/C27H25F3N4O/c1-33-11-13-34(14-12-33)25-17-31-24-16-21(27(28,29)30)15-23(26(24)32-25)20-7-9-22(10-8-20)35-18-19-5-3-2-4-6-19/h2-10,15-17H,11-14,18H2,1H3
InChIKeyFDFLJDVRYVFNNP-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.65
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline

2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline (PubChem CID 44581760) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline
PubChem CID44581760
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc(OCc5ccccc5)cc4)c3n2)CC1
InChIInChI=1S/C27H25F3N4O/c1-33-11-13-34(14-12-33)25-17-31-24-16-21(27(28,29)30)15-23(26(24)32-25)20-7-9-22(10-8-20)35-18-19-5-3-2-4-6-19/h2-10,15-17H,11-14,18H2,1H3
InChIKeyFDFLJDVRYVFNNP-UHFFFAOYSA-N
XLogP5.65
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline (CID 44581760) is 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline is CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc(OCc5ccccc5)cc4)c3n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline?
The InChIKey is FDFLJDVRYVFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-33-11-13-34(14-12-33)25-17-31-24-16-21(27(28,29)30)15-23(26(24)32-25)20-7-9-22(10-8-20)35-18-19-5-3-2-4-6-19/h2-10,15-17H,11-14,18H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline?
2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline has a molecular weight of 478.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 44581760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).