(1S,2R,5aS,7R,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 52943848

IUPAC(1S,2R,5aS,7R,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
SMILESC[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
InChIInChI=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
InChIKeySJBVKVDGVANGJA-MFKNPSAJSA-N
MW545.50 g/mol
LogP6.09
Rot. Bonds4

About (1S,2R,5aS,7R,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,7R,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 52943848) has the molecular formula C27H26F7NO3 and a molecular weight of 545.50 g/mol. Its IUPAC name is (1S,2R,5aS,7R,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,7R,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 CID52943848
Molecular FormulaC27H26F7NO3
Molecular Weight545.50 g/mol
Exact Mass545.18
IUPAC Name(1S,2R,5aS,7R,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
SMILESC[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
InChIInChI=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
InChIKeySJBVKVDGVANGJA-MFKNPSAJSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5aS,7R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5aS,7R,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,7R,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 52943848) is (1S,2R,5aS,7R,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,7R,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,7R,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,7R,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-MFKNPSAJSA-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,7R,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,7R,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,7R,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 52943848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).