[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C24H18Cl2F3N3O5 — CID 4559075

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 4559075) has the molecular formula C24H18Cl2F3N3O5 and a molecular weight of 556.32 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

• Compound Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
• PubChem CID: 4559075
• Molecular Formula: C24H18Cl2F3N3O5
• Molecular Weight: 556.32 g/mol
• Exact Mass: 555.06
• IUPAC Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
• SMILES: CC(OC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C24H18Cl2F3N3O5/c1-13(22(34)32-21-18(26)10-15(25)11-30-21)37-23(35)17-7-2-3-8-19(17)36-12-20(33)31-16-6-4-5-14(9-16)24(27,28)29/h2-11,13H,12H2,1H3,(H,31,33)(H,30,32,34)
• InChIKey: AKOJTKYXMJCUAS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.32
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 4559075) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is CC(OC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

The InChIKey is AKOJTKYXMJCUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O5/c1-13(22(34)32-21-18(26)10-15(25)11-30-21)37-23(35)17-7-2-3-8-19(17)36-12-20(33)31-16-6-4-5-14(9-16)24(27,28)29/h2-11,13H,12H2,1H3,(H,31,33)(H,30,32,34).

What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 556.32 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 4559075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).