[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C26H26F8N2O5S2 — CID 118217927

About [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 118217927) has the molecular formula C26H26F8N2O5S2 and a molecular weight of 662.62 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
• PubChem CID: 118217927
• Molecular Formula: C26H26F8N2O5S2
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.12
• IUPAC Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
• SMILES: CS(=O)(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C26H26F8N2O5S2/c1-42(38,39)36-13-10-17(11-14-36)22(37)35-15-12-23(16-35,43(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-9,17H,10-16H2,1H3/t23-/m0/s1
• InChIKey: WHXSTZQJSMXRER-QHCPKHFHSA-N
• XLogP: 4.69
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?

The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 118217927) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?

The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?

The InChIKey is WHXSTZQJSMXRER-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F8N2O5S2/c1-42(38,39)36-13-10-17(11-14-36)22(37)35-15-12-23(16-35,43(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-9,17H,10-16H2,1H3/t23-/m0/s1.

What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 662.62 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 118217927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).