[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C26H19ClF3N3O5 — CID 2351252

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 2351252) has the molecular formula C26H19ClF3N3O5 and a molecular weight of 545.90 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
• PubChem CID: 2351252
• Molecular Formula: C26H19ClF3N3O5
• Molecular Weight: 545.90 g/mol
• Exact Mass: 545.10
• IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
• SMILES: COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1OC
• InChI: InChI=1S/C26H19ClF3N3O5/c1-36-21-8-7-14(9-22(21)37-2)20-11-17(16-5-3-4-6-19(16)32-20)25(35)38-13-23(34)33-24-18(27)10-15(12-31-24)26(28,29)30/h3-12H,13H2,1-2H3,(H,31,33,34)
• InChIKey: WCIDQACZLRRNEN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.90
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 2351252) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1OC.

What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

The InChIKey is WCIDQACZLRRNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O5/c1-36-21-8-7-14(9-22(21)37-2)20-11-17(16-5-3-4-6-19(16)32-20)25(35)38-13-23(34)33-24-18(27)10-15(12-31-24)26(28,29)30/h3-12H,13H2,1-2H3,(H,31,33,34).

What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 545.90 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2351252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).