acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol

C22H21F7N2O4S — CID 144805036

About acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol

acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol (PubChem CID 144805036) has the molecular formula C22H21F7N2O4S and a molecular weight of 542.47 g/mol. Its IUPAC name is acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol.

Molecular Properties

• Compound Name: acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
• PubChem CID: 144805036
• Molecular Formula: C22H21F7N2O4S
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.11
• IUPAC Name: acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
• SMILES: C#C.CC(N)=O.O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C18H14F7NO3S.C2H5NO.C2H2/c19-13-4-6-14(7-5-13)30(28,29)26-9-1-2-11-10-12(3-8-15(11)26)16(27,17(20,21)22)18(23,24)25;1-2(3)4;1-2/h3-8,10,27H,1-2,9H2;1H3,(H2,3,4);1-2H
• InChIKey: GQZNZZGWEXSQHM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?

The IUPAC name of acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol (CID 144805036) is acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol.

What is the SMILES notation for acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?

The canonical SMILES for acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol is C#C.CC(N)=O.O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?

The InChIKey is GQZNZZGWEXSQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7NO3S.C2H5NO.C2H2/c19-13-4-6-14(7-5-13)30(28,29)26-9-1-2-11-10-12(3-8-15(11)26)16(27,17(20,21)22)18(23,24)25;1-2(3)4;1-2/h3-8,10,27H,1-2,9H2;1H3,(H2,3,4);1-2H.

What are the key properties of acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol?

acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol has a molecular weight of 542.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol is sourced from PubChem (CID 144805036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).