(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C23H20F7NO3 — CID 24752434

IUPAC(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-31-17(9-18(32)21(31)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20,32H,9-10H2,1H3/t11-,17+,18?,19+,20+/m1/s1
InChIKeyQPXHKYIKGXEZLU-GDOIFUFOSA-N
MW491.40 g/mol
LogP5.07
Rot. Bonds4

About (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24752434) has the molecular formula C23H20F7NO3 and a molecular weight of 491.40 g/mol. Its IUPAC name is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24752434
Molecular FormulaC23H20F7NO3
Molecular Weight491.40 g/mol
Exact Mass491.13
IUPAC Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-31-17(9-18(32)21(31)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20,32H,9-10H2,1H3/t11-,17+,18?,19+,20+/m1/s1
InChIKeyQPXHKYIKGXEZLU-GDOIFUFOSA-N
XLogP5.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Related Compounds

(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
(6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
CID 24750734
(6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 24750888
(6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
CID 24752568
(6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-2-hydroxy-2-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881682
(S)-5-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)-1-methylpyrrolidin-2-one
CID 44444646
1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 46881600
(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881729
(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxy-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881779
(1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-hydroxy-7-methyloctahydrocyclopenta[a]pyrrolizin-5(5aH)-one
CID 46947062
(1S,2R,5aS,7R,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-hydroxyoctahydrocyclopenta[a]pyrrolizin-5(5aH)-one
CID 52941351
(1S,2R,5aR,7R,8aS,8bS)-7-amino-2-((S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)octahydrocyclopenta[a]pyrrolizin-5(5aH)-one
CID 52941550

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24752434) is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is QPXHKYIKGXEZLU-GDOIFUFOSA-N. The full InChI is InChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-31-17(9-18(32)21(31)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20,32H,9-10H2,1H3/t11-,17+,18?,19+,20+/m1/s1.
What are the key properties of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 491.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24752434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).