(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C15H18F3N3O2 — CID 98743088

IUPAC(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(Cc3ccccc3OC(F)(F)F)C[C@H]12
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)23-13-4-2-1-3-11(13)9-20-7-8-21-6-5-19-14(22)12(21)10-20/h1-4,12H,5-10H2,(H,19,22)/t12-/m1/s1
InChIKeyACTRRCRAMTUUOD-GFCCVEGCSA-N
MW329.32 g/mol
LogP1.20
Rot. Bonds3

About (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 98743088) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID98743088
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(Cc3ccccc3OC(F)(F)F)C[C@H]12
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)23-13-4-2-1-3-11(13)9-20-7-8-21-6-5-19-14(22)12(21)10-20/h1-4,12H,5-10H2,(H,19,22)/t12-/m1/s1
InChIKeyACTRRCRAMTUUOD-GFCCVEGCSA-N
XLogP1.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 154900642
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
1-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975773
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
1-methyl-4-[[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methyl]piperazine
CID 77088709
(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95128687
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
N-ethyl-N-[[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 166194807
(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854011
(3aR,6aS)-5-(2-methoxyethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905915

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 98743088) is (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(Cc3ccccc3OC(F)(F)F)C[C@H]12.
What is the InChIKey of (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is ACTRRCRAMTUUOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)23-13-4-2-1-3-11(13)9-20-7-8-21-6-5-19-14(22)12(21)10-20/h1-4,12H,5-10H2,(H,19,22)/t12-/m1/s1.
What are the key properties of (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 329.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 98743088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).