(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid

C15H15F3N4O6 — CID 137358847

IUPAC(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid
SMILESO=C(O)N1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)N(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C15H15F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)22-12(23)20-6-5-19(13(24)25)7-10(20)8-21(22)14(26)27/h1-4,10H,5-8H2,(H,24,25)(H,26,27)/t10-/m0/s1
InChIKeyLAFFETGQPGLNIZ-JTQLQIEISA-N
MW404.30 g/mol
LogP2.08
Rot. Bonds2

About (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid

(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid (PubChem CID 137358847) has the molecular formula C15H15F3N4O6 and a molecular weight of 404.30 g/mol. Its IUPAC name is (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid.

Molecular Properties

Compound Name(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid
PubChem CID137358847
Molecular FormulaC15H15F3N4O6
Molecular Weight404.30 g/mol
Exact Mass404.09
IUPAC Name(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid
SMILESO=C(O)N1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)N(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C15H15F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)22-12(23)20-6-5-19(13(24)25)7-10(20)8-21(22)14(26)27/h1-4,10H,5-8H2,(H,24,25)(H,26,27)/t10-/m0/s1
InChIKeyLAFFETGQPGLNIZ-JTQLQIEISA-N
XLogP2.08
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid with MolForge

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Related Compounds

(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 86673574
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one
CID 137359087
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
4-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 166779448
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
[4-(trifluoromethoxy)phenyl] (3S,5R)-3-fluoro-5-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 171523963
6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylic acid
CID 90421426
4-[3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 68595845
6-[4-(trifluoromethoxy)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 2822707
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198

Frequently Asked Questions

What is the IUPAC name of (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid?
The IUPAC name of (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid (CID 137358847) is (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid.
What is the SMILES notation for (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid?
The canonical SMILES for (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid is O=C(O)N1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)N(C(=O)O)C[C@@H]2C1.
What is the InChIKey of (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid?
The InChIKey is LAFFETGQPGLNIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)22-12(23)20-6-5-19(13(24)25)7-10(20)8-21(22)14(26)27/h1-4,10H,5-8H2,(H,24,25)(H,26,27)/t10-/m0/s1.
What are the key properties of (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid?
(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid has a molecular weight of 404.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid is sourced from PubChem (CID 137358847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).