1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione

C20H17F3N2O2 — CID 22423908

IUPAC1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(Cc2cccc(C(F)(F)F)c2)ccn1CCc1ccccc1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)14-25-12-11-24(18(26)19(25)27)10-9-15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2
InChIKeyYPLYXRXEYDCAKW-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.32
Rot. Bonds5

About 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione

1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione (PubChem CID 22423908) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione
PubChem CID22423908
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(Cc2cccc(C(F)(F)F)c2)ccn1CCc1ccccc1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)14-25-12-11-24(18(26)19(25)27)10-9-15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2
InChIKeyYPLYXRXEYDCAKW-UHFFFAOYSA-N
XLogP3.32
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione (CID 22423908) is 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione is O=c1c(=O)n(Cc2cccc(C(F)(F)F)c2)ccn1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione?
The InChIKey is YPLYXRXEYDCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)14-25-12-11-24(18(26)19(25)27)10-9-15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2.
What are the key properties of 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione?
1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione has a molecular weight of 374.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]pyrazine-2,3-dione is sourced from PubChem (CID 22423908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).