8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C21H21F3N2O2 — CID 154821884

IUPAC8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OCC2(Cc3ccccc3)CN(Cc3ccc(C(F)(F)F)cc3)CCN12
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)18-8-6-17(7-9-18)13-25-10-11-26-19(27)28-15-20(26,14-25)12-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyXPEHRTSIQRKHOD-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.95
Rot. Bonds4

About 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 154821884) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.40 g/mol. Its IUPAC name is 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID154821884
Molecular FormulaC21H21F3N2O2
Molecular Weight390.40 g/mol
Exact Mass390.16
IUPAC Name8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OCC2(Cc3ccccc3)CN(Cc3ccc(C(F)(F)F)cc3)CCN12
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)18-8-6-17(7-9-18)13-25-10-11-26-19(27)28-15-20(26,14-25)12-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyXPEHRTSIQRKHOD-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134791294
(4S)-3-[2-(2,5-difluorophenyl)prop-2-enyl]-4-ethenyl-4-phenyl-1,3-oxazolidin-2-one
CID 134951393
tert-butyl (3R,4aS,7aS)-3-[4-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 168304813
(4R,5S)-3,4-dibenzyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 100998255
ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
CID 11462962
Ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
Benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
CID 20769437
8a-[(2-fluorophenyl)methyl]-1-methylidene-7-propan-2-yl-6,8-dihydro-5H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 22957211
(S)-tert-butyl 4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazine-1-carboxylate
CID 29945231
tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-1-carboxylate
CID 53395085
tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate
CID 57925530
(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 58622432

Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 154821884) is 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C1OCC2(Cc3ccccc3)CN(Cc3ccc(C(F)(F)F)cc3)CCN12.
What is the InChIKey of 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is XPEHRTSIQRKHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)18-8-6-17(7-9-18)13-25-10-11-26-19(27)28-15-20(26,14-25)12-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 390.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 154821884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).