N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C20H19F3N4O3S — CID 55344925

About N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55344925) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
• PubChem CID: 55344925
• Molecular Formula: C20H19F3N4O3S
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.11
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
• SMILES: CC(C)C(NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H19F3N4O3S/c1-11(2)18(19-24-13-5-3-4-6-14(13)25-19)26-17(28)10-31-16-8-7-12(20(21,22)23)9-15(16)27(29)30/h3-9,11,18H,10H2,1-2H3,(H,24,25)(H,26,28)
• InChIKey: UHPGDVRBXDRFHQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55344925) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CC(C)C(NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

The InChIKey is UHPGDVRBXDRFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-11(2)18(19-24-13-5-3-4-6-14(13)25-19)26-17(28)10-31-16-8-7-12(20(21,22)23)9-15(16)27(29)30/h3-9,11,18H,10H2,1-2H3,(H,24,25)(H,26,28).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 452.46 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55344925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).