2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide

C23H23F4N3O5S — CID 144956624

About 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide

2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide (PubChem CID 144956624) has the molecular formula C23H23F4N3O5S and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide
• PubChem CID: 144956624
• Molecular Formula: C23H23F4N3O5S
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.13
• IUPAC Name: 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide
• SMILES: CC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C=O)c(F)c2)ns1.CNC(CO)C(N)=O
• InChI: InChI=1S/C19H13F4NO3S.C4H10N2O2/c1-11(26-14-4-6-15(7-5-14)27-19(21,22)23)18-9-17(24-28-18)12-2-3-13(10-25)16(20)8-12;1-6-3(2-7)4(5)8/h2-11H,1H3;3,6-7H,2H2,1H3,(H2,5,8)
• InChIKey: WVHFKPLLTXIIPV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide?

The IUPAC name of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide (CID 144956624) is 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide.

What is the SMILES notation for 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide?

The canonical SMILES for 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide is CC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C=O)c(F)c2)ns1.CNC(CO)C(N)=O.

What is the InChIKey of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide?

The InChIKey is WVHFKPLLTXIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3S.C4H10N2O2/c1-11(26-14-4-6-15(7-5-14)27-19(21,22)23)18-9-17(24-28-18)12-2-3-13(10-25)16(20)8-12;1-6-3(2-7)4(5)8/h2-11H,1H3;3,6-7H,2H2,1H3,(H2,5,8).

What are the key properties of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide?

2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide has a molecular weight of 529.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide is sourced from PubChem (CID 144956624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).