2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C21H15F3N4O3S — CID 4843098

About 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 4843098) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
• PubChem CID: 4843098
• Molecular Formula: C21H15F3N4O3S
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.08
• IUPAC Name: 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
• SMILES: O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1cc([N+](=O)[O-])c[nH]1
• InChI: InChI=1S/C21H15F3N4O3S/c22-21(23,24)14-6-7-18-16(8-14)26-20(27(18)11-13-4-2-1-3-5-13)32-12-19(29)17-9-15(10-25-17)28(30)31/h1-10,25H,11-12H2
• InChIKey: FIHLZNUGVCTKLD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?

The IUPAC name of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 4843098) is 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

What is the SMILES notation for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?

The canonical SMILES for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1cc([N+](=O)[O-])c[nH]1.

What is the InChIKey of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?

The InChIKey is FIHLZNUGVCTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)14-6-7-18-16(8-14)26-20(27(18)11-13-4-2-1-3-5-13)32-12-19(29)17-9-15(10-25-17)28(30)31/h1-10,25H,11-12H2.

What are the key properties of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone?

2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 460.44 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 4843098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).