methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C32H35F3N4O4 — CID 10371295

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10371295) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 10371295
• Molecular Formula: C32H35F3N4O4
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.26
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(F)(F)F)cc2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C32H35F3N4O4/c1-4-6-8-28-36-19-26(38(28)20-22-9-13-24(14-10-22)30(41)43-3)18-27-29(40)37(17-7-5-2)31(42)39(27)21-23-11-15-25(16-12-23)32(33,34)35/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-
• InChIKey: PFPDAYPYRISXEH-IMRQLAEWSA-N
• XLogP: 6.68
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10371295) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(F)(F)F)cc2)n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is PFPDAYPYRISXEH-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-4-6-8-28-36-19-26(38(28)20-22-9-13-24(14-10-22)30(41)43-3)18-27-29(40)37(17-7-5-2)31(42)39(27)21-23-11-15-25(16-12-23)32(33,34)35/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-.

What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 596.65 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10371295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).