[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone

C23H17ClF4N6O — CID 118127578

About [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone

[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127578) has the molecular formula C23H17ClF4N6O and a molecular weight of 504.88 g/mol. Its IUPAC name is [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118127578
• Molecular Formula: C23H17ClF4N6O
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.11
• IUPAC Name: [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
• SMILES: C=C1CC(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1
• InChI: InChI=1S/C23H17ClF4N6O/c1-11-7-18(21-31-15-8-13(23(26,27)28)14(24)9-16(15)32-21)33(10-11)22(35)19-17(34-29-5-6-30-34)4-3-12(2)20(19)25/h3-6,8-9,18H,1,7,10H2,2H3,(H,31,32)
• InChIKey: NHPWYNHLVFIBNO-UHFFFAOYSA-N
• XLogP: 5.41
• 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	504.88
LogP ≤ 5	5.41
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 [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 118127578) is [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is C=C1CC(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1.

What is the InChIKey of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?

The InChIKey is NHPWYNHLVFIBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O/c1-11-7-18(21-31-15-8-13(23(26,27)28)14(24)9-16(15)32-21)33(10-11)22(35)19-17(34-29-5-6-30-34)4-3-12(2)20(19)25/h3-6,8-9,18H,1,7,10H2,2H3,(H,31,32).

What are the key properties of [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?

[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 504.88 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).