4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one

C28H29F5N2O4S — CID 134488308

About 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one

4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one (PubChem CID 134488308) has the molecular formula C28H29F5N2O4S and a molecular weight of 584.61 g/mol. Its IUPAC name is 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one
• PubChem CID: 134488308
• Molecular Formula: C28H29F5N2O4S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.18
• IUPAC Name: 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one
• SMILES: CN1CCN(C(=O)[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/C28H29F5N2O4S/c1-26(30,28(31,32)33)18-4-10-22-17(15-18)3-9-23-21(25(37)35-14-13-34(2)24(36)16-35)11-12-27(22,23)40(38,39)20-7-5-19(29)6-8-20/h4-8,10,15,21,23H,3,9,11-14,16H2,1-2H3/t21-,23+,26?,27-/m1/s1
• InChIKey: LQTIIJBVPSAOCY-BUOCFGIJSA-N
• XLogP: 4.51
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one (CID 134488308) is 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)[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 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one?

The InChIKey is LQTIIJBVPSAOCY-BUOCFGIJSA-N. The full InChI is InChI=1S/C28H29F5N2O4S/c1-26(30,28(31,32)33)18-4-10-22-17(15-18)3-9-23-21(25(37)35-14-13-34(2)24(36)16-35)11-12-27(22,23)40(38,39)20-7-5-19(29)6-8-20/h4-8,10,15,21,23H,3,9,11-14,16H2,1-2H3/t21-,23+,26?,27-/m1/s1.

What are the key properties of 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one?

4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one has a molecular weight of 584.61 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 134488308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).