3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol

C30H40F3N3O5S — CID 166864390

About 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol

3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol (PubChem CID 166864390) has the molecular formula C30H40F3N3O5S and a molecular weight of 611.73 g/mol. Its IUPAC name is 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol
• PubChem CID: 166864390
• Molecular Formula: C30H40F3N3O5S
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.26
• IUPAC Name: 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol
• SMILES: CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C3=CC(C)(C)OC(C)(C)C3)ccc21)CC(O)CO
• InChI: InChI=1S/C30H40F3N3O5S/c1-28(2)17-22(18-29(3,4)41-28)21-9-10-26-27(15-21)36(14-13-35(26)12-11-34(5)19-24(38)20-37)42(39,40)25-8-6-7-23(16-25)30(31,32)33/h6-10,15-17,24,37-38H,11-14,18-20H2,1-5H3
• InChIKey: UAVOPLLDSPEOSN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol?

The IUPAC name of 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol (CID 166864390) is 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol.

What is the SMILES notation for 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol?

The canonical SMILES for 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol is CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C3=CC(C)(C)OC(C)(C)C3)ccc21)CC(O)CO.

What is the InChIKey of 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol?

The InChIKey is UAVOPLLDSPEOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O5S/c1-28(2)17-22(18-29(3,4)41-28)21-9-10-26-27(15-21)36(14-13-35(26)12-11-34(5)19-24(38)20-37)42(39,40)25-8-6-7-23(16-25)30(31,32)33/h6-10,15-17,24,37-38H,11-14,18-20H2,1-5H3.

What are the key properties of 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol?

3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol has a molecular weight of 611.73 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propane-1,2-diol is sourced from PubChem (CID 166864390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).