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

C28H28F7NO3 — CID 52948931

IUPAC(1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one
SMILESCC[C@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIInChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26+/m1/s1
InChIKeyMBVUREUDPHNAAP-WVUHNOGNSA-N
MW559.52 g/mol
LogP6.49
Rot. Bonds5

About (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one (PubChem CID 52948931) has the molecular formula C28H28F7NO3 and a molecular weight of 559.52 g/mol. Its IUPAC name is (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one
PubChem CID52948931
Molecular FormulaC28H28F7NO3
Molecular Weight559.52 g/mol
Exact Mass559.20
IUPAC Name(1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one
SMILESCC[C@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIInChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26+/m1/s1
InChIKeyMBVUREUDPHNAAP-WVUHNOGNSA-N
XLogP6.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one (CID 52948931) is (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one is CC[C@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1.
What is the InChIKey of (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one?
The InChIKey is MBVUREUDPHNAAP-WVUHNOGNSA-N. The full InChI is InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26+/m1/s1.
What are the key properties of (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one has a molecular weight of 559.52 g/mol, XLogP of 6.49, 5 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]-7-ethyl-1-(4-fluorophenyl)-7-hydroxy-1,2,3,5a,6,8,8a,8b-octahydrocyclopenta[a]pyrrolizin-5-one is sourced from PubChem (CID 52948931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).