N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine

C26H36F3N5O — CID 71557906

About N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine

N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine (PubChem CID 71557906) has the molecular formula C26H36F3N5O and a molecular weight of 491.60 g/mol. Its IUPAC name is N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine
• PubChem CID: 71557906
• Molecular Formula: C26H36F3N5O
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.29
• IUPAC Name: N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine
• SMILES: CC(Cc1nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc2n1CCCNC(C)C)CC(C)(C)C
• InChI: InChI=1S/C26H36F3N5O/c1-17(2)30-12-7-13-34-21-10-8-19(9-11-22-32-24(35-33-22)26(27,28)29)15-20(21)31-23(34)14-18(3)16-25(4,5)6/h8-11,15,17-18,30H,7,12-14,16H2,1-6H3/b11-9+
• InChIKey: VXXGBNHRGWCGRK-PKNBQFBNSA-N
• XLogP: 6.61
• TPSA: 68.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine?

The IUPAC name of N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine (CID 71557906) is N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine.

What is the SMILES notation for N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine?

The canonical SMILES for N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine is CC(Cc1nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc2n1CCCNC(C)C)CC(C)(C)C.

What is the InChIKey of N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine?

The InChIKey is VXXGBNHRGWCGRK-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H36F3N5O/c1-17(2)30-12-7-13-34-21-10-8-19(9-11-22-32-24(35-33-22)26(27,28)29)15-20(21)31-23(34)14-18(3)16-25(4,5)6/h8-11,15,17-18,30H,7,12-14,16H2,1-6H3/b11-9+.

What are the key properties of N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine?

N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine has a molecular weight of 491.60 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine is sourced from PubChem (CID 71557906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).