[[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate

C27H22F3N3O5 — CID 153408405

About [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate

[[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate (PubChem CID 153408405) has the molecular formula C27H22F3N3O5 and a molecular weight of 525.48 g/mol. Its IUPAC name is [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate.

Molecular Properties

• Compound Name: [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate
• PubChem CID: 153408405
• Molecular Formula: C27H22F3N3O5
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.15
• IUPAC Name: [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate
• SMILES: CC(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1
• InChI: InChI=1S/C27H22F3N3O5/c1-17(34)38-31-24(35)20-11-9-19(10-12-20)16-33-23-8-3-2-7-22(23)25(36)32(26(33)37)14-13-18-5-4-6-21(15-18)27(28,29)30/h2-12,15H,13-14,16H2,1H3,(H,31,35)
• InChIKey: MPUHPHGYGMUPIZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate?

The IUPAC name of [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate (CID 153408405) is [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate.

What is the SMILES notation for [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate?

The canonical SMILES for [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate is CC(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.

What is the InChIKey of [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate?

The InChIKey is MPUHPHGYGMUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5/c1-17(34)38-31-24(35)20-11-9-19(10-12-20)16-33-23-8-3-2-7-22(23)25(36)32(26(33)37)14-13-18-5-4-6-21(15-18)27(28,29)30/h2-12,15H,13-14,16H2,1H3,(H,31,35).

What are the key properties of [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate?

[[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate has a molecular weight of 525.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate is sourced from PubChem (CID 153408405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).