[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone

C24H20ClF3N6O — CID 118127711

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127711) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118127711
• Molecular Formula: C24H20ClF3N6O
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.13
• IUPAC Name: [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C)c(C)cc2-n2nccn2)C1
• InChI: InChI=1S/C24H20ClF3N6O/c1-12-6-21(22-31-18-9-16(24(26,27)28)17(25)10-19(18)32-22)33(11-12)23(35)15-7-13(2)14(3)8-20(15)34-29-4-5-30-34/h4-5,7-10,21H,1,6,11H2,2-3H3,(H,31,32)/t21-/m0/s1
• InChIKey: JATRWMMRGOEDHU-NRFANRHFSA-N
• XLogP: 5.58
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	5.58
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-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 118127711) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.

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

The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C)c(C)cc2-n2nccn2)C1.

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

The InChIKey is JATRWMMRGOEDHU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-12-6-21(22-31-18-9-16(24(26,27)28)17(25)10-19(18)32-22)33(11-12)23(35)15-7-13(2)14(3)8-20(15)34-29-4-5-30-34/h4-5,7-10,21H,1,6,11H2,2-3H3,(H,31,32)/t21-/m0/s1.

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 500.91 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).