[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

C22H15Cl2F4N3O4 — CID 167082553

About [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate

[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (PubChem CID 167082553) has the molecular formula C22H15Cl2F4N3O4 and a molecular weight of 532.28 g/mol. Its IUPAC name is [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
• PubChem CID: 167082553
• Molecular Formula: C22H15Cl2F4N3O4
• Molecular Weight: 532.28 g/mol
• Exact Mass: 531.04
• IUPAC Name: [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
• SMILES: Nc1c(Cl)c(F)nc(OCC(=O)OCC(=O)N(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1Cl
• InChI: InChI=1S/C22H15Cl2F4N3O4/c23-17-19(29)18(24)21(30-20(17)25)35-11-16(33)34-10-15(32)31(13-4-2-1-3-5-13)14-8-6-12(7-9-14)22(26,27)28/h1-9H,10-11H2,(H2,29,30)
• InChIKey: CRLQADHOYFFBIH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.28
LogP ≤ 5	5.42
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 [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?

The IUPAC name of [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate (CID 167082553) is [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate.

What is the SMILES notation for [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?

The canonical SMILES for [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is Nc1c(Cl)c(F)nc(OCC(=O)OCC(=O)N(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1Cl.

What is the InChIKey of [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?

The InChIKey is CRLQADHOYFFBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4N3O4/c23-17-19(29)18(24)21(30-20(17)25)35-11-16(33)34-10-15(32)31(13-4-2-1-3-5-13)14-8-6-12(7-9-14)22(26,27)28/h1-9H,10-11H2,(H2,29,30).

What are the key properties of [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate?

[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate has a molecular weight of 532.28 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 167082553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).