[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C32H36FN5OS — CID 45189083

About [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 45189083) has the molecular formula C32H36FN5OS and a molecular weight of 557.74 g/mol. Its IUPAC name is [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 45189083
• Molecular Formula: C32H36FN5OS
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.26
• IUPAC Name: [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• SMILES: CC(C)c1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1
• InChI: InChI=1S/C32H36FN5OS/c1-22(2)24-13-11-23(12-14-24)20-38-21-25(40-32-34-27-8-4-5-9-28(27)35-32)19-30(38)31(39)37-17-15-36(16-18-37)29-10-6-3-7-26(29)33/h3-14,22,25,30H,15-21H2,1-2H3,(H,34,35)/t25-,30+/m1/s1
• InChIKey: SQCFJDWMTHFNNC-RNAHPLFWSA-N
• XLogP: 5.91
• TPSA: 55.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 45189083) is [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is CC(C)c1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1.

What is the InChIKey of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is SQCFJDWMTHFNNC-RNAHPLFWSA-N. The full InChI is InChI=1S/C32H36FN5OS/c1-22(2)24-13-11-23(12-14-24)20-38-21-25(40-32-34-27-8-4-5-9-28(27)35-32)19-30(38)31(39)37-17-15-36(16-18-37)29-10-6-3-7-26(29)33/h3-14,22,25,30H,15-21H2,1-2H3,(H,34,35)/t25-,30+/m1/s1.

What are the key properties of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 557.74 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 45189083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).