(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid

C26H19F6N3O4S — CID 118496907

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496907) has the molecular formula C26H19F6N3O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118496907
• Molecular Formula: C26H19F6N3O4S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 583.10
• IUPAC Name: (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(F)ccc1-c1nccs1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
• InChI: InChI=1S/C24H18F3N3O2S.C2HF3O2/c25-16-6-7-17(22-28-10-12-33-22)18(13-16)23(31)30-11-9-24(26,27)20(14-30)32-21-8-5-15-3-1-2-4-19(15)29-21;3-2(4,5)1(6)7/h1-8,10,12-13,20H,9,11,14H2;(H,6,7)
• InChIKey: GAFFNCXIMGODMD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 118496907) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(F)ccc1-c1nccs1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1.

What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is GAFFNCXIMGODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S.C2HF3O2/c25-16-6-7-17(22-28-10-12-33-22)18(13-16)23(31)30-11-9-24(26,27)20(14-30)32-21-8-5-15-3-1-2-4-19(15)29-21;3-2(4,5)1(6)7/h1-8,10,12-13,20H,9,11,14H2;(H,6,7).

What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 583.51 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).