1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione

C21H12F4N4O2S — CID 146439064

About 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione

1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione (PubChem CID 146439064) has the molecular formula C21H12F4N4O2S and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione
• PubChem CID: 146439064
• Molecular Formula: C21H12F4N4O2S
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.06
• IUPAC Name: 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(-c2ccc(C(F)(F)F)s2)c(F)c1
• InChI: InChI=1S/C21H12F4N4O2S/c22-13-7-10(1-3-12(13)16-5-6-17(32-16)21(23,24)25)18-19(30)28-20(31)29(18)11-2-4-14-15(8-11)27-9-26-14/h1-9,18H,(H,26,27)(H,28,30,31)
• InChIKey: USLKWXHIWUBIAR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione?

The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione (CID 146439064) is 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione is O=C1NC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(-c2ccc(C(F)(F)F)s2)c(F)c1.

What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione?

The InChIKey is USLKWXHIWUBIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N4O2S/c22-13-7-10(1-3-12(13)16-5-6-17(32-16)21(23,24)25)18-19(30)28-20(31)29(18)11-2-4-14-15(8-11)27-9-26-14/h1-9,18H,(H,26,27)(H,28,30,31).

What are the key properties of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione?

1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione has a molecular weight of 460.41 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 146439064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).