5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C31H26F3N5O4 — CID 76566442

About 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 76566442) has the molecular formula C31H26F3N5O4 and a molecular weight of 589.57 g/mol. Its IUPAC name is 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 76566442
• Molecular Formula: C31H26F3N5O4
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.19
• IUPAC Name: 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(c3ccc(-c4cc(C(F)(F)F)cc5c4ncn5CC4CC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C31H26F3N5O4/c1-43-22-9-6-19-14-38(27(40)24(19)12-22)15-30(28(41)36-29(42)37-30)20-7-4-18(5-8-20)23-10-21(31(32,33)34)11-25-26(23)35-16-39(25)13-17-2-3-17/h4-12,16-17H,2-3,13-15H2,1H3,(H2,36,37,41,42)
• InChIKey: RUQBIHOIKYCNBM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 76566442) is 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(c3ccc(-c4cc(C(F)(F)F)cc5c4ncn5CC4CC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is RUQBIHOIKYCNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O4/c1-43-22-9-6-19-14-38(27(40)24(19)12-22)15-30(28(41)36-29(42)37-30)20-7-4-18(5-8-20)23-10-21(31(32,33)34)11-25-26(23)35-16-39(25)13-17-2-3-17/h4-12,16-17H,2-3,13-15H2,1H3,(H2,36,37,41,42).

What are the key properties of 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 589.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 76566442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).