5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one

C28H30F6N4O3 — CID 137021779

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one (PubChem CID 137021779) has the molecular formula C28H30F6N4O3 and a molecular weight of 584.56 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one
• PubChem CID: 137021779
• Molecular Formula: C28H30F6N4O3
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.22
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one
• SMILES: COc1cc(C=C2/C(=N/CCC3CCCN3C)NC(=O)N2C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C28H30F6N4O3/c1-37-12-4-5-20(37)10-11-35-25-22(38(2)26(39)36-25)13-17-6-9-23(24(14-17)40-3)41-16-18-7-8-19(27(29,30)31)15-21(18)28(32,33)34/h6-9,13-15,20H,4-5,10-12,16H2,1-3H3,(H,35,36,39)
• InChIKey: TWBYQWMXDYOREM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one (CID 137021779) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one.

What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one?

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one is COc1cc(C=C2/C(=N/CCC3CCCN3C)NC(=O)N2C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one?

The InChIKey is TWBYQWMXDYOREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N4O3/c1-37-12-4-5-20(37)10-11-35-25-22(38(2)26(39)36-25)13-17-6-9-23(24(14-17)40-3)41-16-18-7-8-19(27(29,30)31)15-21(18)28(32,33)34/h6-9,13-15,20H,4-5,10-12,16H2,1-3H3,(H,35,36,39).

What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one?

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one has a molecular weight of 584.56 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethylimino]imidazolidin-2-one is sourced from PubChem (CID 137021779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).