N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide

C22H25Cl2F2N3O4 — CID 142585860

About N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide

N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide (PubChem CID 142585860) has the molecular formula C22H25Cl2F2N3O4 and a molecular weight of 504.36 g/mol. Its IUPAC name is N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide.

Molecular Properties

• Compound Name: N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide
• PubChem CID: 142585860
• Molecular Formula: C22H25Cl2F2N3O4
• Molecular Weight: 504.36 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide
• SMILES: CCC1(NC(=O)COc2cnc(Cl)c(F)c2)CC(C)(COc2ccc(Cl)c(F)c2)C1.NC=O
• InChI: InChI=1S/C21H22Cl2F2N2O3.CH3NO/c1-3-21(27-18(28)9-29-14-7-17(25)19(23)26-8-14)10-20(2,11-21)12-30-13-4-5-15(22)16(24)6-13;2-1-3/h4-8H,3,9-12H2,1-2H3,(H,27,28);1H,(H2,2,3)
• InChIKey: UQYCZAHETFGXFS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide?

The IUPAC name of N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide (CID 142585860) is N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide.

What is the SMILES notation for N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide?

The canonical SMILES for N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide is CCC1(NC(=O)COc2cnc(Cl)c(F)c2)CC(C)(COc2ccc(Cl)c(F)c2)C1.NC=O.

What is the InChIKey of N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide?

The InChIKey is UQYCZAHETFGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F2N2O3.CH3NO/c1-3-21(27-18(28)9-29-14-7-17(25)19(23)26-8-14)10-20(2,11-21)12-30-13-4-5-15(22)16(24)6-13;2-1-3/h4-8H,3,9-12H2,1-2H3,(H,27,28);1H,(H2,2,3).

What are the key properties of N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide?

N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide has a molecular weight of 504.36 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylcyclobutyl]-2-[(6-chloro-5-fluoro-3-pyridinyl)oxy]acetamide;formamide is sourced from PubChem (CID 142585860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).