(2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide

C28H26F8N2O5S — CID 164631775

About (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide

(2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 164631775) has the molecular formula C28H26F8N2O5S and a molecular weight of 654.58 g/mol. Its IUPAC name is (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 164631775
• Molecular Formula: C28H26F8N2O5S
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.14
• IUPAC Name: (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide
• SMILES: CN1C(=O)[C@@H](O)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C28H26F8N2O5S/c1-38-21(13-22(39)24(38)41)23(40)37-20-10-11-25(44(42,43)17-6-4-16(29)5-7-17)18-9-3-15(12-14(18)2-8-19(20)25)26(30,27(31,32)33)28(34,35)36/h3-7,9,12,19-22,39H,2,8,10-11,13H2,1H3,(H,37,40)/t19-,20+,21+,22-,25+/m0/s1
• InChIKey: VVMAZBCPOZHTEH-WUDUDLAESA-N
• XLogP: 4.22
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 164631775) is (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=O)[C@@H](O)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide?

The InChIKey is VVMAZBCPOZHTEH-WUDUDLAESA-N. The full InChI is InChI=1S/C28H26F8N2O5S/c1-38-21(13-22(39)24(38)41)23(40)37-20-10-11-25(44(42,43)17-6-4-16(29)5-7-17)18-9-3-15(12-14(18)2-8-19(20)25)26(30,27(31,32)33)28(34,35)36/h3-7,9,12,19-22,39H,2,8,10-11,13H2,1H3,(H,37,40)/t19-,20+,21+,22-,25+/m0/s1.

What are the key properties of (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide?

(2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 654.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 164631775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).