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

C26H26F7NO3 — CID 24889285

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(O)C(C)(C)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7NO3/c1-13(15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)37-20-12-34-19(11-24(2,3)22(35)23(34)36)21(20)14-4-6-18(27)7-5-14/h4-10,13,19-22,35H,11-12H2,1-3H3/t13-,19?,20+,21+,22?/m1/s1
InChIKeyISEJRLNMAUJZHG-KWPMZGPOSA-N
MW533.48 g/mol
LogP6.09
Rot. Bonds4

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

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one (PubChem CID 24889285) has the molecular formula C26H26F7NO3 and a molecular weight of 533.48 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one
PubChem CID24889285
Molecular FormulaC26H26F7NO3
Molecular Weight533.48 g/mol
Exact Mass533.18
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(O)C(C)(C)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7NO3/c1-13(15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)37-20-12-34-19(11-24(2,3)22(35)23(34)36)21(20)14-4-6-18(27)7-5-14/h4-10,13,19-22,35H,11-12H2,1-3H3/t13-,19?,20+,21+,22?/m1/s1
InChIKeyISEJRLNMAUJZHG-KWPMZGPOSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one (CID 24889285) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C(O)C(C)(C)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one?
The InChIKey is ISEJRLNMAUJZHG-KWPMZGPOSA-N. The full InChI is InChI=1S/C26H26F7NO3/c1-13(15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)37-20-12-34-19(11-24(2,3)22(35)23(34)36)21(20)14-4-6-18(27)7-5-14/h4-10,13,19-22,35H,11-12H2,1-3H3/t13-,19?,20+,21+,22?/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one has a molecular weight of 533.48 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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-hydroxy-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 24889285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).