2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one

C27H28F3N5O2 — CID 136657362

About 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one

2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one (PubChem CID 136657362) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one.

Molecular Properties

• Compound Name: 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one
• PubChem CID: 136657362
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one
• SMILES: CCCC/N=C1\NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1C(C)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C27H28F3N5O2/c1-5-6-9-31-27-33-22(26(36)35(27)17(3)19-12-20(28)25(30)21(29)13-19)10-18-7-8-23(24(11-18)37-4)34-14-16(2)32-15-34/h7-8,10-15,17H,5-6,9H2,1-4H3,(H,31,33)
• InChIKey: BQCWGTNQINGPEQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one?

The IUPAC name of 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one (CID 136657362) is 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one.

What is the SMILES notation for 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one?

The canonical SMILES for 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one is CCCC/N=C1\NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1C(C)c1cc(F)c(F)c(F)c1.

What is the InChIKey of 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one?

The InChIKey is BQCWGTNQINGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-5-6-9-31-27-33-22(26(36)35(27)17(3)19-12-20(28)25(30)21(29)13-19)10-18-7-8-23(24(11-18)37-4)34-14-16(2)32-15-34/h7-8,10-15,17H,5-6,9H2,1-4H3,(H,31,33).

What are the key properties of 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one?

2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one has a molecular weight of 511.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylimino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[1-(3,4,5-trifluorophenyl)ethyl]imidazolidin-4-one is sourced from PubChem (CID 136657362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).