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

C26H26F7NO3 — CID 89135491

IUPAC(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESCOC1(C)CCC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]21
InChIInChI=1S/C26H26F7NO3/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-20-13-34-21(35)8-9-24(2,36-3)23(34)22(20)15-4-6-19(27)7-5-15/h4-7,10-12,14,20,22-23H,8-9,13H2,1-3H3/t14-,20+,22-,23-,24?/m1/s1
InChIKeyOSLUUOKOYUYNDT-MJJRQGSVSA-N
MW533.48 g/mol
LogP6.50
Rot. Bonds5

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

(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (PubChem CID 89135491) has the molecular formula C26H26F7NO3 and a molecular weight of 533.48 g/mol. Its IUPAC name is (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
PubChem CID89135491
Molecular FormulaC26H26F7NO3
Molecular Weight533.48 g/mol
Exact Mass533.18
IUPAC Name(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESCOC1(C)CCC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]21
InChIInChI=1S/C26H26F7NO3/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-20-13-34-21(35)8-9-24(2,36-3)23(34)22(20)15-4-6-19(27)7-5-15/h4-7,10-12,14,20,22-23H,8-9,13H2,1-3H3/t14-,20+,22-,23-,24?/m1/s1
InChIKeyOSLUUOKOYUYNDT-MJJRQGSVSA-N
XLogP6.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The IUPAC name of (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (CID 89135491) is (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The canonical SMILES for (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is COC1(C)CCC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]21.
What is the InChIKey of (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The InChIKey is OSLUUOKOYUYNDT-MJJRQGSVSA-N. The full InChI is InChI=1S/C26H26F7NO3/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-20-13-34-21(35)8-9-24(2,36-3)23(34)22(20)15-4-6-19(27)7-5-15/h4-7,10-12,14,20,22-23H,8-9,13H2,1-3H3/t14-,20+,22-,23-,24?/m1/s1.
What are the key properties of (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one has a molecular weight of 533.48 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 89135491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).