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

C23H18ClF3N6O — CID 118128043

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118128043) has the molecular formula C23H18ClF3N6O and a molecular weight of 486.89 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118128043
• Molecular Formula: C23H18ClF3N6O
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.12
• IUPAC Name: [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
• SMILES: C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(C)cccc2-n2nccn2)C1
• InChI: InChI=1S/C23H18ClF3N6O/c1-12-8-19(21-30-16-9-14(23(25,26)27)15(24)10-17(16)31-21)32(11-12)22(34)20-13(2)4-3-5-18(20)33-28-6-7-29-33/h3-7,9-10,19H,1,8,11H2,2H3,(H,30,31)/t19-/m0/s1
• InChIKey: KFTLZSWJWWPZTE-IBGZPJMESA-N
• XLogP: 5.27
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	5.27
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]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (CID 118128043) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(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]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2c(C)cccc2-n2nccn2)C1.

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

The InChIKey is KFTLZSWJWWPZTE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18ClF3N6O/c1-12-8-19(21-30-16-9-14(23(25,26)27)15(24)10-17(16)31-21)32(11-12)22(34)20-13(2)4-3-5-18(20)33-28-6-7-29-33/h3-7,9-10,19H,1,8,11H2,2H3,(H,30,31)/t19-/m0/s1.

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 486.89 g/mol, XLogP of 5.27, 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]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118128043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).