N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide

C26H16ClF5N2O5 — CID 175062801

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide (PubChem CID 175062801) has the molecular formula C26H16ClF5N2O5 and a molecular weight of 566.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide
• PubChem CID: 175062801
• Molecular Formula: C26H16ClF5N2O5
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.07
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide
• SMILES: COc1cc2nccc(Oc3cc(F)c(C(=O)C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
• InChI: InChI=1S/C26H16ClF5N2O5/c1-37-21-10-14-19(11-22(21)38-2)33-6-5-20(14)39-13-8-17(28)23(18(29)9-13)24(35)25(36)34-12-3-4-16(27)15(7-12)26(30,31)32/h3-11H,1-2H3,(H,34,36)
• InChIKey: XWMOFXZICCHMPK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide (CID 175062801) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide is COc1cc2nccc(Oc3cc(F)c(C(=O)C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2cc1OC.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

The InChIKey is XWMOFXZICCHMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF5N2O5/c1-37-21-10-14-19(11-22(21)38-2)33-6-5-20(14)39-13-8-17(28)23(18(29)9-13)24(35)25(36)34-12-3-4-16(27)15(7-12)26(30,31)32/h3-11H,1-2H3,(H,34,36).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide has a molecular weight of 566.87 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide is sourced from PubChem (CID 175062801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).