3-[(3R,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]-N-methylpropanamide

C26H28F5NO3S — CID 158820602

About 3-[(3R,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]-N-methylpropanamide

3-[(3R,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]-N-methylpropanamide (PubChem CID 158820602) has the molecular formula C26H28F5NO3S and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-[(3R,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]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(3R,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]-N-methylpropanamide
• PubChem CID: 158820602
• Molecular Formula: C26H28F5NO3S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.17
• IUPAC Name: 3-[(3R,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]-N-methylpropanamide
• SMILES: CNC(=O)CC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C26H28F5NO3S/c1-24(28,26(29,30)31)18-5-11-22-17(15-18)3-10-21-16(4-12-23(33)32-2)13-14-25(21,22)36(34,35)20-8-6-19(27)7-9-20/h5-9,11,15-16,21H,3-4,10,12-14H2,1-2H3,(H,32,33)/t16-,21+,24?,25+/m1/s1
• InChIKey: RDOFCZZMDUVQAP-ULDLMVGTSA-N
• XLogP: 5.74
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,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]-N-methylpropanamide?

The IUPAC name of 3-[(3R,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]-N-methylpropanamide (CID 158820602) is 3-[(3R,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]-N-methylpropanamide.

What is the SMILES notation for 3-[(3R,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]-N-methylpropanamide?

The canonical SMILES for 3-[(3R,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]-N-methylpropanamide is CNC(=O)CC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of 3-[(3R,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]-N-methylpropanamide?

The InChIKey is RDOFCZZMDUVQAP-ULDLMVGTSA-N. The full InChI is InChI=1S/C26H28F5NO3S/c1-24(28,26(29,30)31)18-5-11-22-17(15-18)3-10-21-16(4-12-23(33)32-2)13-14-25(21,22)36(34,35)20-8-6-19(27)7-9-20/h5-9,11,15-16,21H,3-4,10,12-14H2,1-2H3,(H,32,33)/t16-,21+,24?,25+/m1/s1.

What are the key properties of 3-[(3R,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]-N-methylpropanamide?

3-[(3R,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]-N-methylpropanamide has a molecular weight of 529.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,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]-N-methylpropanamide is sourced from PubChem (CID 158820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).