(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

C18H26F3N5OS — CID 162453286

IUPAC(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
SMILESN#CN1CCN2CCN(C3NCC([C@H]4CCCC[C@H]4C(F)(F)F)S3)C(=O)[C@H]2C1
InChIInChI=1S/C18H26F3N5OS/c19-18(20,21)13-4-2-1-3-12(13)15-9-23-17(28-15)26-8-7-25-6-5-24(11-22)10-14(25)16(26)27/h12-15,17,23H,1-10H2/t12-,13+,14+,15?,17?/m0/s1
InChIKeyVDPKPPCWTKZWIY-XKROHSHKSA-N
MW417.50 g/mol
LogP1.65
Rot. Bonds2

About (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

(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 (PubChem CID 162453286) has the molecular formula C18H26F3N5OS and a molecular weight of 417.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162453286
Molecular FormulaC18H26F3N5OS
Molecular Weight417.50 g/mol
Exact Mass417.18
IUPAC Name(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
SMILESN#CN1CCN2CCN(C3NCC([C@H]4CCCC[C@H]4C(F)(F)F)S3)C(=O)[C@H]2C1
InChIInChI=1S/C18H26F3N5OS/c19-18(20,21)13-4-2-1-3-12(13)15-9-23-17(28-15)26-8-7-25-6-5-24(11-22)10-14(25)16(26)27/h12-15,17,23H,1-10H2/t12-,13+,14+,15?,17?/m0/s1
InChIKeyVDPKPPCWTKZWIY-XKROHSHKSA-N
XLogP1.65
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CN1CCN2CCN(C3NCC([C@H]4CCCC[C@H]4C(F)(F)F)S3)C(=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is VDPKPPCWTKZWIY-XKROHSHKSA-N. The full InChI is InChI=1S/C18H26F3N5OS/c19-18(20,21)13-4-2-1-3-12(13)15-9-23-17(28-15)26-8-7-25-6-5-24(11-22)10-14(25)16(26)27/h12-15,17,23H,1-10H2/t12-,13+,14+,15?,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.50 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162453286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).