1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone

C22H24F3N3O — CID 86600064

IUPAC1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)21(29)27-11-12-28-18(15-27)13-26-14-19(28)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,26H,11-15H2/t18-,19+/m1/s1
InChIKeyZWXWFFASYSQXJJ-MOPGFXCFSA-N
MW403.45 g/mol
LogP2.87
Rot. Bonds3

About 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone

1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 86600064) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone
PubChem CID86600064
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)21(29)27-11-12-28-18(15-27)13-26-14-19(28)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,26H,11-15H2/t18-,19+/m1/s1
InChIKeyZWXWFFASYSQXJJ-MOPGFXCFSA-N
XLogP2.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
CID 87987345
benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride
CID 22674508
1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride
CID 86600045
(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 70018765
[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride
CID 70018645
1-[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2,2,2-trifluoroethanone
CID 86600063
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 59178499
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone
CID 90896511
1-[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one
CID 87987353
1-[4-benzhydryl-2-[(2,4,6-trimethoxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethanone;dihydrochloride
CID 22674941

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone (CID 86600064) is 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1)C(F)(F)F.
What is the InChIKey of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZWXWFFASYSQXJJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)21(29)27-11-12-28-18(15-27)13-26-14-19(28)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,26H,11-15H2/t18-,19+/m1/s1.
What are the key properties of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone?
1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 403.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86600064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).