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

C14H20F3N5O — CID 147561163

IUPAC(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(C3CC(C(F)(F)F)CCN3)C(=O)[C@H]2C1
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)10-1-2-19-12(7-10)22-6-5-21-4-3-20(9-18)8-11(21)13(22)23/h10-12,19H,1-8H2/t10?,11-,12?/m1/s1
InChIKeyDDQGVCYNMLVICA-MOENNCHZSA-N
MW331.34 g/mol
LogP0.18
Rot. Bonds1

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

(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 147561163) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID147561163
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(C3CC(C(F)(F)F)CCN3)C(=O)[C@H]2C1
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)10-1-2-19-12(7-10)22-6-5-21-4-3-20(9-18)8-11(21)13(22)23/h10-12,19H,1-8H2/t10?,11-,12?/m1/s1
InChIKeyDDQGVCYNMLVICA-MOENNCHZSA-N
XLogP0.18
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile with MolForge

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Related Compounds

(9aR)-1-oxo-2-[5-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453286
(9aR)-2-[5-(3-cyanocyclohexyl)-1,3-diazinan-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 146752319
(9aR)-2-[5-[(1S,2S)-2-methylcyclohexyl]-1,3-thiazolidin-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 149307631
(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453280
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534622
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
1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
2-chloro-4-(trifluoromethyl)piperidine
CID 42628809
2-phenyl-4-(trifluoromethyl)piperidine
CID 66330695
2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534577

Frequently Asked Questions

What is the IUPAC name of (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 147561163) is (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(C3CC(C(F)(F)F)CCN3)C(=O)[C@H]2C1.
What is the InChIKey of (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is DDQGVCYNMLVICA-MOENNCHZSA-N. The full InChI is InChI=1S/C14H20F3N5O/c15-14(16,17)10-1-2-19-12(7-10)22-6-5-21-4-3-20(9-18)8-11(21)13(22)23/h10-12,19H,1-8H2/t10?,11-,12?/m1/s1.
What are the key properties of (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 331.34 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 147561163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).