5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one

C21H19F3N6O — CID 44581292

IUPAC5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5[nH]c(=O)[nH]c5c4)c3n2)CC1
InChIInChI=1S/C21H19F3N6O/c1-29-4-6-30(7-5-29)18-11-25-17-10-13(21(22,23)24)9-14(19(17)28-18)12-2-3-15-16(8-12)27-20(31)26-15/h2-3,8-11H,4-7H2,1H3,(H2,26,27,31)
InChIKeySAWILEAWPGPJKO-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.24
Rot. Bonds2

About 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one

5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 44581292) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID44581292
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5[nH]c(=O)[nH]c5c4)c3n2)CC1
InChIInChI=1S/C21H19F3N6O/c1-29-4-6-30(7-5-29)18-11-25-17-10-13(21(22,23)24)9-14(19(17)28-18)12-2-3-15-16(8-12)27-20(31)26-15/h2-3,8-11H,4-7H2,1H3,(H2,26,27,31)
InChIKeySAWILEAWPGPJKO-UHFFFAOYSA-N
XLogP3.24
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 44581292) is 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one is CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5[nH]c(=O)[nH]c5c4)c3n2)CC1.
What is the InChIKey of 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SAWILEAWPGPJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-29-4-6-30(7-5-29)18-11-25-17-10-13(21(22,23)24)9-14(19(17)28-18)12-2-3-15-16(8-12)27-20(31)26-15/h2-3,8-11H,4-7H2,1H3,(H2,26,27,31).
What are the key properties of 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 428.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 44581292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).