[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

C23H21F8NO4S — CID 23634511

About [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 23634511) has the molecular formula C23H21F8NO4S and a molecular weight of 559.48 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 23634511
• Molecular Formula: C23H21F8NO4S
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.11
• IUPAC Name: [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
• SMILES: CS(=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c1
• InChI: InChI=1S/C23H21F8NO4S/c1-37(34,35)17-6-7-19(36-13-21(24,25)23(29,30)31)18(11-17)20(33)32-9-8-15(12-32)10-14-2-4-16(5-3-14)22(26,27)28/h2-7,11,15H,8-10,12-13H2,1H3
• InChIKey: ZKHXWUVSPGPNSO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 23634511) is [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c1.

What is the InChIKey of [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is ZKHXWUVSPGPNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F8NO4S/c1-37(34,35)17-6-7-19(36-13-21(24,25)23(29,30)31)18(11-17)20(33)32-9-8-15(12-32)10-14-2-4-16(5-3-14)22(26,27)28/h2-7,11,15H,8-10,12-13H2,1H3.

What are the key properties of [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?

[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 559.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 23634511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).