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

C29H28F7N3O5S — CID 144804978

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

acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide (PubChem CID 144804978) has the molecular formula C29H28F7N3O5S and a molecular weight of 663.61 g/mol. Its IUPAC name is acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide.

Molecular Properties

• Compound Name: acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide
• PubChem CID: 144804978
• Molecular Formula: C29H28F7N3O5S
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.16
• IUPAC Name: acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide
• SMILES: C#C.CC(=O)NC(CO)c1cccnc1.O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C18H14F7NO3S.C9H12N2O2.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;1-7(13)11-9(6-12)8-3-2-4-10-5-8;1-2/h3-8,10,27H,1-2,9H2;2-5,9,12H,6H2,1H3,(H,11,13);1-2H
• InChIKey: FLFNJVYAZKDKLY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide (CID 144804978) is acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide.

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

The canonical SMILES for acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide is C#C.CC(=O)NC(CO)c1cccnc1.O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.

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

The InChIKey is FLFNJVYAZKDKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7NO3S.C9H12N2O2.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;1-7(13)11-9(6-12)8-3-2-4-10-5-8;1-2/h3-8,10,27H,1-2,9H2;2-5,9,12H,6H2,1H3,(H,11,13);1-2H.

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

acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide has a molecular weight of 663.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-(2-hydroxy-1-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 144804978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).