1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one

C23H17F3N4OS — CID 23581403

IUPAC1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C23H17F3N4OS/c1-29-16-9-8-14(12-17(16)30(2)22(29)31)20-19(27-21(28-20)18-7-4-10-32-18)13-5-3-6-15(11-13)23(24,25)26/h3-12H,1-2H3,(H,27,28)
InChIKeyVOYSWPGXNZZVJX-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.68
Rot. Bonds3

About 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one

1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one (PubChem CID 23581403) has the molecular formula C23H17F3N4OS and a molecular weight of 454.48 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one
PubChem CID23581403
Molecular FormulaC23H17F3N4OS
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C23H17F3N4OS/c1-29-16-9-8-14(12-17(16)30(2)22(29)31)20-19(27-21(28-20)18-7-4-10-32-18)13-5-3-6-15(11-13)23(24,25)26/h3-12H,1-2H3,(H,27,28)
InChIKeyVOYSWPGXNZZVJX-UHFFFAOYSA-N
XLogP5.68
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one (CID 23581403) is 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one?
The InChIKey is VOYSWPGXNZZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4OS/c1-29-16-9-8-14(12-17(16)30(2)22(29)31)20-19(27-21(28-20)18-7-4-10-32-18)13-5-3-6-15(11-13)23(24,25)26/h3-12H,1-2H3,(H,27,28).
What are the key properties of 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one?
1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one has a molecular weight of 454.48 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]benzimidazol-2-one is sourced from PubChem (CID 23581403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).