(6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one

C34H32F6N2O4S — CID 134488309

About (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one

(6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one (PubChem CID 134488309) has the molecular formula C34H32F6N2O4S and a molecular weight of 678.70 g/mol. Its IUPAC name is (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one
• PubChem CID: 134488309
• Molecular Formula: C34H32F6N2O4S
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.20
• IUPAC Name: (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)N3CC(=O)N[C@@H](Cc4cccc(F)c4)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C34H32F6N2O4S/c1-32(37,34(38,39)40)22-6-12-28-21(17-22)5-11-29-27(13-14-33(28,29)47(45,46)26-9-7-23(35)8-10-26)31(44)42-18-25(41-30(43)19-42)16-20-3-2-4-24(36)15-20/h2-4,6-10,12,15,17,25,27,29H,5,11,13-14,16,18-19H2,1H3,(H,41,43)/t25-,27+,29-,32?,33+/m0/s1
• InChIKey: KGZSFVHOAPCUDP-IWKKCVKOSA-N
• XLogP: 5.92
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one?

The IUPAC name of (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one (CID 134488309) is (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one.

What is the SMILES notation for (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one?

The canonical SMILES for (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)N3CC(=O)N[C@@H](Cc4cccc(F)c4)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one?

The InChIKey is KGZSFVHOAPCUDP-IWKKCVKOSA-N. The full InChI is InChI=1S/C34H32F6N2O4S/c1-32(37,34(38,39)40)22-6-12-28-21(17-22)5-11-29-27(13-14-33(28,29)47(45,46)26-9-7-23(35)8-10-26)31(44)42-18-25(41-30(43)19-42)16-20-3-2-4-24(36)15-20/h2-4,6-10,12,15,17,25,27,29H,5,11,13-14,16,18-19H2,1H3,(H,41,43)/t25-,27+,29-,32?,33+/m0/s1.

What are the key properties of (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one?

(6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one has a molecular weight of 678.70 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-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]-6-[(3-fluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 134488309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).