4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione

C16H12F3N3O2 — CID 167861269

IUPAC4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESCC1C(=O)N(Cc2nccnc2C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C16H12F3N3O2/c1-9-10-4-2-3-5-11(10)15(24)22(14(9)23)8-12-13(16(17,18)19)21-7-6-20-12/h2-7,9H,8H2,1H3
InChIKeyAFUQLBWCIKUXJK-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.78
Rot. Bonds2

About 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione

4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 167861269) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID167861269
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESCC1C(=O)N(Cc2nccnc2C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C16H12F3N3O2/c1-9-10-4-2-3-5-11(10)15(24)22(14(9)23)8-12-13(16(17,18)19)21-7-6-20-12/h2-7,9H,8H2,1H3
InChIKeyAFUQLBWCIKUXJK-UHFFFAOYSA-N
XLogP2.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione (CID 167861269) is 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione is CC1C(=O)N(Cc2nccnc2C(F)(F)F)C(=O)c2ccccc21.
What is the InChIKey of 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is AFUQLBWCIKUXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-10-4-2-3-5-11(10)15(24)22(14(9)23)8-12-13(16(17,18)19)21-7-6-20-12/h2-7,9H,8H2,1H3.
What are the key properties of 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 335.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 167861269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).