N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide

C22H13BrF8N2O5 — CID 170201834

About N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide

N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide (PubChem CID 170201834) has the molecular formula C22H13BrF8N2O5 and a molecular weight of 617.24 g/mol. Its IUPAC name is N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
• PubChem CID: 170201834
• Molecular Formula: C22H13BrF8N2O5
• Molecular Weight: 617.24 g/mol
• Exact Mass: 615.99
• IUPAC Name: N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
• SMILES: COc1c(Oc2ccc(OC(F)(F)F)c(F)c2C(=O)Nc2cc(Br)ncc2C)ccc(OC(F)(F)F)c1F
• InChI: InChI=1S/C22H13BrF8N2O5/c1-9-8-32-15(23)7-10(9)33-20(34)16-11(3-4-12(17(16)24)37-21(26,27)28)36-14-6-5-13(38-22(29,30)31)18(25)19(14)35-2/h3-8H,1-2H3,(H,32,33,34)
• InChIKey: YHLZDUNCJANLGC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.24
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide (CID 170201834) is N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide is COc1c(Oc2ccc(OC(F)(F)F)c(F)c2C(=O)Nc2cc(Br)ncc2C)ccc(OC(F)(F)F)c1F.

What is the InChIKey of N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide?

The InChIKey is YHLZDUNCJANLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF8N2O5/c1-9-8-32-15(23)7-10(9)33-20(34)16-11(3-4-12(17(16)24)37-21(26,27)28)36-14-6-5-13(38-22(29,30)31)18(25)19(14)35-2/h3-8H,1-2H3,(H,32,33,34).

What are the key properties of N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide?

N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide has a molecular weight of 617.24 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 170201834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).