2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone

C31H34F5NO6S — CID 149019577

About 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone

2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone (PubChem CID 149019577) has the molecular formula C31H34F5NO6S and a molecular weight of 643.67 g/mol. Its IUPAC name is 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone
• PubChem CID: 149019577
• Molecular Formula: C31H34F5NO6S
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.20
• IUPAC Name: 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)C3(O)CCN(C(=O)CO)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H34F5NO6S/c1-28(33,31(34,35)36)21-3-9-25-19(16-21)2-8-24-20(17-26(39)29(41)12-14-37(15-13-29)27(40)18-38)10-11-30(24,25)44(42,43)23-6-4-22(32)5-7-23/h3-7,9,16,20,24,38,41H,2,8,10-15,17-18H2,1H3/t20-,24-,28?,30-/m0/s1
• InChIKey: QDEYMAPLFBBBPR-SDXOGMAYSA-N
• XLogP: 4.52
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone?

The IUPAC name of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone (CID 149019577) is 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone.

What is the SMILES notation for 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone?

The canonical SMILES for 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)C3(O)CCN(C(=O)CO)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone?

The InChIKey is QDEYMAPLFBBBPR-SDXOGMAYSA-N. The full InChI is InChI=1S/C31H34F5NO6S/c1-28(33,31(34,35)36)21-3-9-25-19(16-21)2-8-24-20(17-26(39)29(41)12-14-37(15-13-29)27(40)18-38)10-11-30(24,25)44(42,43)23-6-4-22(32)5-7-23/h3-7,9,16,20,24,38,41H,2,8,10-15,17-18H2,1H3/t20-,24-,28?,30-/m0/s1.

What are the key properties of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone?

2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone has a molecular weight of 643.67 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 149019577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).