2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide

C23H23F7N2O4S — CID 144805076

About 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide

2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 144805076) has the molecular formula C23H23F7N2O4S and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide
• PubChem CID: 144805076
• Molecular Formula: C23H23F7N2O4S
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.13
• IUPAC Name: 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide
• SMILES: O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)c1ccc(F)cc1)NCCCO
• InChI: InChI=1S/C23H23F7N2O4S/c24-16-4-7-18(8-5-16)37(36)32-17(13-20(34)31-10-1-11-33)6-2-14-12-15(3-9-19(14)32)21(35,22(25,26)27)23(28,29)30/h3-5,7-9,12,17,33,35H,1-2,6,10-11,13H2,(H,31,34)
• InChIKey: ZWELFHMMWGBFQC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide?

The IUPAC name of 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide (CID 144805076) is 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide.

What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide?

The canonical SMILES for 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide is O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)c1ccc(F)cc1)NCCCO.

What is the InChIKey of 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide?

The InChIKey is ZWELFHMMWGBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O4S/c24-16-4-7-18(8-5-16)37(36)32-17(13-20(34)31-10-1-11-33)6-2-14-12-15(3-9-19(14)32)21(35,22(25,26)27)23(28,29)30/h3-5,7-9,12,17,33,35H,1-2,6,10-11,13H2,(H,31,34).

What are the key properties of 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide?

2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 556.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 144805076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).