[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate

C30H21F7N4O7 — CID 166060342

About [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate

[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 166060342) has the molecular formula C30H21F7N4O7 and a molecular weight of 682.51 g/mol. Its IUPAC name is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 166060342
• Molecular Formula: C30H21F7N4O7
• Molecular Weight: 682.51 g/mol
• Exact Mass: 682.13
• IUPAC Name: [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: CCc1c(Oc2ccnc3cc(OC)c(OC)cc23)ccc(N2C(=O)C(OC(=O)C(F)(F)F)N(c3cncc(C(F)(F)F)c3)C2=O)c1F
• InChI: InChI=1S/C30H21F7N4O7/c1-4-16-20(47-21-7-8-39-18-11-23(46-3)22(45-2)10-17(18)21)6-5-19(24(16)31)41-25(42)26(48-27(43)30(35,36)37)40(28(41)44)15-9-14(12-38-13-15)29(32,33)34/h5-13,26H,4H2,1-3H3
• InChIKey: QUDQCQKEQGVOEQ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 120.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate (CID 166060342) is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate is CCc1c(Oc2ccnc3cc(OC)c(OC)cc23)ccc(N2C(=O)C(OC(=O)C(F)(F)F)N(c3cncc(C(F)(F)F)c3)C2=O)c1F.

What is the InChIKey of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is QUDQCQKEQGVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F7N4O7/c1-4-16-20(47-21-7-8-39-18-11-23(46-3)22(45-2)10-17(18)21)6-5-19(24(16)31)41-25(42)26(48-27(43)30(35,36)37)40(28(41)44)15-9-14(12-38-13-15)29(32,33)34/h5-13,26H,4H2,1-3H3.

What are the key properties of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate?

[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 682.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-ethyl-2-fluorophenyl]-2,5-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166060342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).