(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C15H15F3N4O — CID 156534665

IUPAC(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)11-2-1-3-12(8-11)22-7-6-21-5-4-20(10-19)9-13(21)14(22)23/h1-3,8,13H,4-7,9H2/t13-/m1/s1
InChIKeyXYXRNPXDLOYWRU-CYBMUJFWSA-N
MW324.31 g/mol
LogP1.52
Rot. Bonds1

About (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534665) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534665
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)11-2-1-3-12(8-11)22-7-6-21-5-4-20(10-19)9-13(21)14(22)23/h1-3,8,13H,4-7,9H2/t13-/m1/s1
InChIKeyXYXRNPXDLOYWRU-CYBMUJFWSA-N
XLogP1.52
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70482571
(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 811359
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71351790
4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71341015
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 152760268
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 69151810
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
4-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035767
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 140976510

Frequently Asked Questions

What is the IUPAC name of (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534665) is (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1.
What is the InChIKey of (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is XYXRNPXDLOYWRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15F3N4O/c16-15(17,18)11-2-1-3-12(8-11)22-7-6-21-5-4-20(10-19)9-13(21)14(22)23/h1-3,8,13H,4-7,9H2/t13-/m1/s1.
What are the key properties of (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 324.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).