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

C26H24F7NO3 — CID 52941351

IUPAC(1S,2R,5aS,7R,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](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/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18-,19-,20+,21+,22-,23+/m1/s1
InChIKeyIXAYPVHFYLGKGT-RSKZVPLKSA-N
MW531.47 g/mol
LogP5.70
Rot. Bonds4

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

(1S,2R,5aS,7R,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one (PubChem CID 52941351) has the molecular formula C26H24F7NO3 and a molecular weight of 531.47 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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one
PubChem CID52941351
Molecular FormulaC26H24F7NO3
Molecular Weight531.47 g/mol
Exact Mass531.16
IUPAC Name(1S,2R,5aS,7R,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](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/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18-,19-,20+,21+,22-,23+/m1/s1
InChIKeyIXAYPVHFYLGKGT-RSKZVPLKSA-N
XLogP5.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.70
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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one (CID 52941351) is (1S,2R,5aS,7R,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one?
The InChIKey is IXAYPVHFYLGKGT-RSKZVPLKSA-N. The full InChI is InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18-,19-,20+,21+,22-,23+/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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one?
(1S,2R,5aS,7R,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydroxy-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one has a molecular weight of 531.47 g/mol, XLogP of 5.70, 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-2,3,5a,6,7,8,8a,8b-octahydro-1H-cyclopenta[a]pyrrolizin-5-one is sourced from PubChem (CID 52941351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).