(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one

C17H18F3N3O2 — CID 172543334

IUPAC(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one
SMILESC=CC(=O)N1CCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C17H18F3N3O2/c1-2-15(24)21-7-8-23-14(9-21)10-22(11-16(23)25)13-5-3-12(4-6-13)17(18,19)20/h2-6,14H,1,7-11H2/t14-/m0/s1
InChIKeyKWDQVUDLKCFRMK-AWEZNQCLSA-N
MW353.34 g/mol
LogP1.75
Rot. Bonds2

About (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one

(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one (PubChem CID 172543334) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one
PubChem CID172543334
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one
SMILESC=CC(=O)N1CCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C17H18F3N3O2/c1-2-15(24)21-7-8-23-14(9-21)10-22(11-16(23)25)13-5-3-12(4-6-13)17(18,19)20/h2-6,14H,1,7-11H2/t14-/m0/s1
InChIKeyKWDQVUDLKCFRMK-AWEZNQCLSA-N
XLogP1.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 171093096
1-[(6aR)-5-hydroxy-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]prop-2-en-1-one
CID 167172778
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[(3R)-3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175151916
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
1-[(11R)-5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172787
2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 91745165

Frequently Asked Questions

What is the IUPAC name of (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one?
The IUPAC name of (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one (CID 172543334) is (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one.
What is the SMILES notation for (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one?
The canonical SMILES for (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one is C=CC(=O)N1CCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1.
What is the InChIKey of (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one?
The InChIKey is KWDQVUDLKCFRMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-15(24)21-7-8-23-14(9-21)10-22(11-16(23)25)13-5-3-12(4-6-13)17(18,19)20/h2-6,14H,1,7-11H2/t14-/m0/s1.
What are the key properties of (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one?
(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one has a molecular weight of 353.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one is sourced from PubChem (CID 172543334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).