4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide

C25H20F7N3O9 — CID 142516859

About 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide

4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide (PubChem CID 142516859) has the molecular formula C25H20F7N3O9 and a molecular weight of 639.43 g/mol. Its IUPAC name is 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide
• PubChem CID: 142516859
• Molecular Formula: C25H20F7N3O9
• Molecular Weight: 639.43 g/mol
• Exact Mass: 639.11
• IUPAC Name: 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC(O)(O)O)ccc(C(F)(F)F)c2OC)c(C)cn1
• InChI: InChI=1S/C25H20F7N3O9/c1-10-9-34-13(21(36)33-2)8-12(10)35-22(37)17-14(5-4-11(19(17)41-3)23(27,28)29)42-16-7-6-15(43-24(30,31)32)18(26)20(16)44-25(38,39)40/h4-9,38-40H,1-3H3,(H,33,36)(H,34,35,37)
• InChIKey: HYBSBIMDCIPXLF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 168.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide?

The IUPAC name of 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide (CID 142516859) is 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide?

The canonical SMILES for 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide is CNC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC(O)(O)O)ccc(C(F)(F)F)c2OC)c(C)cn1.

What is the InChIKey of 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide?

The InChIKey is HYBSBIMDCIPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N3O9/c1-10-9-34-13(21(36)33-2)8-12(10)35-22(37)17-14(5-4-11(19(17)41-3)23(27,28)29)42-16-7-6-15(43-24(30,31)32)18(26)20(16)44-25(38,39)40/h4-9,38-40H,1-3H3,(H,33,36)(H,34,35,37).

What are the key properties of 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide?

4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide has a molecular weight of 639.43 g/mol, XLogP of 3.83, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 142516859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).