(1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one

C27H26F7NO3 — CID 46947062

About (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one

(1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one (PubChem CID 46947062) has the molecular formula C27H26F7NO3 and a molecular weight of 545.50 g/mol. Its IUPAC name is (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one.

Molecular Properties

• Compound Name: (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one
• PubChem CID: 46947062
• Molecular Formula: C27H26F7NO3
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.18
• IUPAC Name: (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25+/m1/s1
• InChIKey: SJBVKVDGVANGJA-DOACRVLCSA-N
• XLogP: 6.09
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one?

The IUPAC name of (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one (CID 46947062) is (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one.

What is the SMILES notation for (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one?

The canonical SMILES for (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one?

The InChIKey is SJBVKVDGVANGJA-DOACRVLCSA-N. The full InChI is InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25+/m1/s1.

What are the key properties of (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one?

(1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one has a molecular weight of 545.50 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-7-methyl-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one is sourced from PubChem (CID 46947062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).