[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone

C23H20ClF3N6O2 — CID 118127863

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

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 118127863) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
• PubChem CID: 118127863
• Molecular Formula: C23H20ClF3N6O2
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.13
• IUPAC Name: [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone
• SMILES: CO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1
• InChI: InChI=1S/C23H20ClF3N6O2/c1-12-16(24)4-5-17-20(12)31-21(30-17)19-10-14(35-2)11-32(19)22(34)15-9-13(23(25,26)27)3-6-18(15)33-28-7-8-29-33/h3-9,14,19H,10-11H2,1-2H3,(H,30,31)/t14-,19+/m1/s1
• InChIKey: JYAPWUDTYSCHPQ-KUHUBIRLSA-N
• XLogP: 4.73
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone (CID 118127863) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is CO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C(F)(F)F)ccc2-n2nccn2)C1.

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

The InChIKey is JYAPWUDTYSCHPQ-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-12-16(24)4-5-17-20(12)31-21(30-17)19-10-14(35-2)11-32(19)22(34)15-9-13(23(25,26)27)3-6-18(15)33-28-7-8-29-33/h3-9,14,19H,10-11H2,1-2H3,(H,30,31)/t14-,19+/m1/s1.

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

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 504.90 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(triazol-2-yl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118127863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).