(4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one

C32H36F5NO5S — CID 158971410

About (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one

(4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one (PubChem CID 158971410) has the molecular formula C32H36F5NO5S and a molecular weight of 641.70 g/mol. Its IUPAC name is (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
• PubChem CID: 158971410
• Molecular Formula: C32H36F5NO5S
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.22
• IUPAC Name: (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
• SMILES: CC(C)(O)CN1C[C@@H](C(=O)C[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1=O
• InChI: InChI=1S/C32H36F5NO5S/c1-29(2,41)18-38-17-21(16-28(38)40)27(39)15-20-12-13-31(44(42,43)24-8-6-23(33)7-9-24)25(20)10-4-19-14-22(5-11-26(19)31)30(3,34)32(35,36)37/h5-9,11,14,20-21,25,41H,4,10,12-13,15-18H2,1-3H3/t20-,21-,25-,30?,31-/m0/s1
• InChIKey: JNWFHDRCRPTSQQ-FHCZFFTMSA-N
• XLogP: 5.79
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?

The IUPAC name of (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one (CID 158971410) is (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one is CC(C)(O)CN1C[C@@H](C(=O)C[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1=O.

What is the InChIKey of (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?

The InChIKey is JNWFHDRCRPTSQQ-FHCZFFTMSA-N. The full InChI is InChI=1S/C32H36F5NO5S/c1-29(2,41)18-38-17-21(16-28(38)40)27(39)15-20-12-13-31(44(42,43)24-8-6-23(33)7-9-24)25(20)10-4-19-14-22(5-11-26(19)31)30(3,34)32(35,36)37/h5-9,11,14,20-21,25,41H,4,10,12-13,15-18H2,1-3H3/t20-,21-,25-,30?,31-/m0/s1.

What are the key properties of (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?

(4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one has a molecular weight of 641.70 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[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]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 158971410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).