2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole

C21H19F3N4O — CID 172543368

IUPAC2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(N2CC3CN(c4ncco4)CCN3c3ccccc32)cc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-7-16(8-6-15)28-14-17-13-26(20-25-9-12-29-20)10-11-27(17)18-3-1-2-4-19(18)28/h1-9,12,17H,10-11,13-14H2
InChIKeyMIHUJYXXBVLZAY-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.54
Rot. Bonds2

About 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole

2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole (PubChem CID 172543368) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole
PubChem CID172543368
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(N2CC3CN(c4ncco4)CCN3c3ccccc32)cc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-7-16(8-6-15)28-14-17-13-26(20-25-9-12-29-20)10-11-27(17)18-3-1-2-4-19(18)28/h1-9,12,17H,10-11,13-14H2
InChIKeyMIHUJYXXBVLZAY-UHFFFAOYSA-N
XLogP4.54
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole?
The IUPAC name of 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole (CID 172543368) is 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole.
What is the SMILES notation for 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole?
The canonical SMILES for 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole is FC(F)(F)c1ccc(N2CC3CN(c4ncco4)CCN3c3ccccc32)cc1.
What is the InChIKey of 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole?
The InChIKey is MIHUJYXXBVLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)15-5-7-16(8-6-15)28-14-17-13-26(20-25-9-12-29-20)10-11-27(17)18-3-1-2-4-19(18)28/h1-9,12,17H,10-11,13-14H2.
What are the key properties of 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole?
2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole has a molecular weight of 400.40 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole is sourced from PubChem (CID 172543368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).