(8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H16F4N2O3 — CID 50984442

IUPAC(8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H16F4N2O3/c17-12-5-10(16(18,19)20)2-1-9(12)7-21-8-14(24)22-4-3-11(23)6-13(22)15(21)25/h1-2,5,11,13,23H,3-4,6-8H2/t11-,13+/m1/s1
InChIKeyQWJYLSXEUXIEKB-YPMHNXCESA-N
MW360.31 g/mol
LogP1.54
Rot. Bonds2

About (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 50984442) has the molecular formula C16H16F4N2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID50984442
Molecular FormulaC16H16F4N2O3
Molecular Weight360.31 g/mol
Exact Mass360.11
IUPAC Name(8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H16F4N2O3/c17-12-5-10(16(18,19)20)2-1-9(12)7-21-8-14(24)22-4-3-11(23)6-13(22)15(21)25/h1-2,5,11,13,23H,3-4,6-8H2/t11-,13+/m1/s1
InChIKeyQWJYLSXEUXIEKB-YPMHNXCESA-N
XLogP1.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 50984442) is (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is QWJYLSXEUXIEKB-YPMHNXCESA-N. The full InChI is InChI=1S/C16H16F4N2O3/c17-12-5-10(16(18,19)20)2-1-9(12)7-21-8-14(24)22-4-3-11(23)6-13(22)15(21)25/h1-2,5,11,13,23H,3-4,6-8H2/t11-,13+/m1/s1.
What are the key properties of (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 360.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 50984442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).