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

C23H20F7NO3 — CID 46881729

IUPAC(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(O)[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)34-18-10-31-19(33)9-17(32)21(31)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21,32H,9-10H2,1H3/t11-,17?,18+,20-,21+/m1/s1
InChIKeyFLJZRDCJNZDTST-XIJQPKCWSA-N
MW491.40 g/mol
LogP5.07
Rot. Bonds4

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

(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 46881729) has the molecular formula C23H20F7NO3 and a molecular weight of 491.40 g/mol. Its IUPAC name is (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID46881729
Molecular FormulaC23H20F7NO3
Molecular Weight491.40 g/mol
Exact Mass491.13
IUPAC Name(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(O)[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)34-18-10-31-19(33)9-17(32)21(31)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21,32H,9-10H2,1H3/t11-,17?,18+,20-,21+/m1/s1
InChIKeyFLJZRDCJNZDTST-XIJQPKCWSA-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,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 46881729) is (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)CC(O)[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,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FLJZRDCJNZDTST-XIJQPKCWSA-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)34-18-10-31-19(33)9-17(32)21(31)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21,32H,9-10H2,1H3/t11-,17?,18+,20-,21+/m1/s1.
What are the key properties of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-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,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 46881729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).