[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone

C26H25F3N6O — CID 118127248

About [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone

[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 118127248) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
• PubChem CID: 118127248
• Molecular Formula: C26H25F3N6O
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
• SMILES: C=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1
• InChI: InChI=1S/C26H25F3N6O/c1-15-11-22(23-32-19-7-5-16(25(2,3)4)13-20(19)33-23)34(14-15)24(36)18-12-17(26(27,28)29)6-8-21(18)35-30-9-10-31-35/h5-10,12-13,22H,1,11,14H2,2-4H3,(H,32,33)/t22-/m0/s1
• InChIKey: BEVXRAMIPHZSQN-QFIPXVFZSA-N
• XLogP: 5.60
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (CID 118127248) is [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is C=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1.

What is the InChIKey of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?

The InChIKey is BEVXRAMIPHZSQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-15-11-22(23-32-19-7-5-16(25(2,3)4)13-20(19)33-23)34(14-15)24(36)18-12-17(26(27,28)29)6-8-21(18)35-30-9-10-31-35/h5-10,12-13,22H,1,11,14H2,2-4H3,(H,32,33)/t22-/m0/s1.

What are the key properties of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?

[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 494.52 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118127248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).