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

C31H40F3N3O5S — CID 166864495

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

methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate (PubChem CID 166864495) has the molecular formula C31H40F3N3O5S and a molecular weight of 623.74 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate
• PubChem CID: 166864495
• Molecular Formula: C31H40F3N3O5S
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.26
• IUPAC Name: methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate
• SMILES: COC(=O)C(C)N(C)CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C3=CC(C)(C)OC(C)(C)C3)ccc21
• InChI: InChI=1S/C31H40F3N3O5S/c1-21(28(38)41-7)35(6)13-14-36-15-16-37(43(39,40)25-10-8-9-24(18-25)31(32,33)34)27-17-22(11-12-26(27)36)23-19-29(2,3)42-30(4,5)20-23/h8-12,17-19,21H,13-16,20H2,1-7H3
• InChIKey: STKDOAJXENPJMP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
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 methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate?

The IUPAC name of methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate (CID 166864495) is methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate.

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

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

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

The InChIKey is STKDOAJXENPJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O5S/c1-21(28(38)41-7)35(6)13-14-36-15-16-37(43(39,40)25-10-8-9-24(18-25)31(32,33)34)27-17-22(11-12-26(27)36)23-19-29(2,3)42-30(4,5)20-23/h8-12,17-19,21H,13-16,20H2,1-7H3.

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

methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate has a molecular weight of 623.74 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methyl-[2-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]amino]propanoate is sourced from PubChem (CID 166864495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).