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

C27H22F5N3O4S — CID 118496909

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

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496909) has the molecular formula C27H22F5N3O4S and a molecular weight of 579.55 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118496909
• Molecular Formula: C27H22F5N3O4S
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.13
• IUPAC Name: (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)c(-c2ccccc2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H21F2N3O2S.C2HF3O2/c1-16-28-22(23(33-16)18-8-3-2-4-9-18)24(31)30-14-13-25(26,27)20(15-30)32-21-12-11-17-7-5-6-10-19(17)29-21;3-2(4,5)1(6)7/h2-12,20H,13-15H2,1H3;(H,6,7)
• InChIKey: XLGPMJWSLOPVGA-UHFFFAOYSA-N
• XLogP: 6.23
• 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	579.55
LogP ≤ 5	6.23
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)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118496909) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)c(-c2ccccc2)s1.O=C(O)C(F)(F)F.

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

The InChIKey is XLGPMJWSLOPVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S.C2HF3O2/c1-16-28-22(23(33-16)18-8-3-2-4-9-18)24(31)30-14-13-25(26,27)20(15-30)32-21-12-11-17-7-5-6-10-19(17)29-21;3-2(4,5)1(6)7/h2-12,20H,13-15H2,1H3;(H,6,7).

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

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 579.55 g/mol, XLogP of 6.23, 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)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).