[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone

C26H24F10N2O5S — CID 118217574

About [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 118217574) has the molecular formula C26H24F10N2O5S and a molecular weight of 666.53 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
• PubChem CID: 118217574
• Molecular Formula: C26H24F10N2O5S
• Molecular Weight: 666.53 g/mol
• Exact Mass: 666.12
• IUPAC Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
• SMILES: O=C(N1CCC(O)(C(F)(F)F)CC1)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C26H24F10N2O5S/c27-18-5-7-19(8-6-18)44(42,43)21(16-1-3-17(4-2-16)23(41,25(31,32)33)26(34,35)36)9-12-38(15-21)20(39)37-13-10-22(40,11-14-37)24(28,29)30/h1-8,40-41H,9-15H2/t21-/m0/s1
• InChIKey: HCHRXHFDGULHTO-NRFANRHFSA-N
• XLogP: 5.02
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?

The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone (CID 118217574) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?

The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(N1CCC(O)(C(F)(F)F)CC1)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?

The InChIKey is HCHRXHFDGULHTO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F10N2O5S/c27-18-5-7-19(8-6-18)44(42,43)21(16-1-3-17(4-2-16)23(41,25(31,32)33)26(34,35)36)9-12-38(15-21)20(39)37-13-10-22(40,11-14-37)24(28,29)30/h1-8,40-41H,9-15H2/t21-/m0/s1.

What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 666.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118217574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).