1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C18H16F3N5O3 — CID 156534688

IUPAC1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3cc(-c4cccc(OC(F)(F)F)c4)no3)C(=O)C2C1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)28-13-3-1-2-12(8-13)14-9-16(29-23-14)26-7-6-25-5-4-24(11-22)10-15(25)17(26)27/h1-3,8-9,15H,4-7,10H2
InChIKeyVNCQQXOQFBWPGS-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.05
Rot. Bonds3

About 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534688) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534688
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3cc(-c4cccc(OC(F)(F)F)c4)no3)C(=O)C2C1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)28-13-3-1-2-12(8-13)14-9-16(29-23-14)26-7-6-25-5-4-24(11-22)10-15(25)17(26)27/h1-3,8-9,15H,4-7,10H2
InChIKeyVNCQQXOQFBWPGS-UHFFFAOYSA-N
XLogP2.05
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534755
N-(1-cyanopyrrolidin-3-yl)-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909159
(3R)-3-(4-hydroxypiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 95904468
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
CID 156881467
(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99742098
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534704
methyl 1-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168693526
(9aR)-1-oxo-2-(6-spiro[1,2-dihydroindazole-3,1'-cyclooctane]-4-ylpyridazin-3-yl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156559128
6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 135524484
2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile
CID 175144716

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534688) is 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(c3cc(-c4cccc(OC(F)(F)F)c4)no3)C(=O)C2C1.
What is the InChIKey of 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is VNCQQXOQFBWPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)28-13-3-1-2-12(8-13)14-9-16(29-23-14)26-7-6-25-5-4-24(11-22)10-15(25)17(26)27/h1-3,8-9,15H,4-7,10H2.
What are the key properties of 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 407.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).