2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol

C28H35F3N4O5S — CID 155021402

IUPAC2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol
SMILESCC1(C)C=C(c2ccc3c(c2)N(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)C[C@@H]2CNCCN32)CC(C)(C)O1
InChIInChI=1S/C28H35F3N4O5S/c1-26(2)13-19(14-27(3,4)40-26)18-5-6-22-23(11-18)35(17-21-16-32-7-8-34(21)22)41(37,38)24-12-20(28(29,30)31)15-33-25(24)39-10-9-36/h5-6,11-13,15,21,32,36H,7-10,14,16-17H2,1-4H3/t21-/m0/s1
InChIKeyUBRFOWLMZWOXKN-NRFANRHFSA-N
MW596.67 g/mol
LogP3.82
Rot. Bonds6

About 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol

2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol (PubChem CID 155021402) has the molecular formula C28H35F3N4O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol
PubChem CID155021402
Molecular FormulaC28H35F3N4O5S
Molecular Weight596.67 g/mol
Exact Mass596.23
IUPAC Name2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol
SMILESCC1(C)C=C(c2ccc3c(c2)N(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)C[C@@H]2CNCCN32)CC(C)(C)O1
InChIInChI=1S/C28H35F3N4O5S/c1-26(2)13-19(14-27(3,4)40-26)18-5-6-22-23(11-18)35(17-21-16-32-7-8-34(21)22)41(37,38)24-12-20(28(29,30)31)15-33-25(24)39-10-9-36/h5-6,11-13,15,21,32,36H,7-10,14,16-17H2,1-4H3/t21-/m0/s1
InChIKeyUBRFOWLMZWOXKN-NRFANRHFSA-N
XLogP3.82
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol (CID 155021402) is 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol is CC1(C)C=C(c2ccc3c(c2)N(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)C[C@@H]2CNCCN32)CC(C)(C)O1.
What is the InChIKey of 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol?
The InChIKey is UBRFOWLMZWOXKN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35F3N4O5S/c1-26(2)13-19(14-27(3,4)40-26)18-5-6-22-23(11-18)35(17-21-16-32-7-8-34(21)22)41(37,38)24-12-20(28(29,30)31)15-33-25(24)39-10-9-36/h5-6,11-13,15,21,32,36H,7-10,14,16-17H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol?
2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol has a molecular weight of 596.67 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol is sourced from PubChem (CID 155021402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).