3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

C20H20F3N4O+ — CID 44629738

IUPAC3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
SMILESC[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1
InChIInChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1
InChIKeyQNCYYRHIUFGGJX-UHFFFAOYSA-O
MW389.40 g/mol
LogP2.36
Rot. Bonds2

About 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol (PubChem CID 44629738) has the molecular formula C20H20F3N4O+ and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
PubChem CID44629738
Molecular FormulaC20H20F3N4O+
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
SMILESC[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1
InChIInChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1
InChIKeyQNCYYRHIUFGGJX-UHFFFAOYSA-O
XLogP2.36
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol?
The IUPAC name of 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol (CID 44629738) is 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol.
What is the SMILES notation for 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol?
The canonical SMILES for 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol is C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol?
The InChIKey is QNCYYRHIUFGGJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1.
What are the key properties of 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol?
3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol has a molecular weight of 389.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol is sourced from PubChem (CID 44629738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).