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

C28H28F7NO4 — CID 87674934

IUPAC[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate
SMILESCC(=O)OC1C(=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]2CC1(C)C
InChIInChI=1S/C28H28F7NO4/c1-14(17-9-18(27(30,31)32)11-19(10-17)28(33,34)35)39-22-13-36-21(23(22)16-5-7-20(29)8-6-16)12-26(3,4)24(25(36)38)40-15(2)37/h5-11,14,21-24H,12-13H2,1-4H3/t14-,21+,22+,23+,24?/m1/s1
InChIKeyOVFMDTJVUJCEGX-RZCOAQLHSA-N
MW575.52 g/mol
LogP6.67
Rot. Bonds5

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

[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate (PubChem CID 87674934) has the molecular formula C28H28F7NO4 and a molecular weight of 575.52 g/mol. Its IUPAC name is [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate
PubChem CID87674934
Molecular FormulaC28H28F7NO4
Molecular Weight575.52 g/mol
Exact Mass575.19
IUPAC Name[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate
SMILESCC(=O)OC1C(=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]2CC1(C)C
InChIInChI=1S/C28H28F7NO4/c1-14(17-9-18(27(30,31)32)11-19(10-17)28(33,34)35)39-22-13-36-21(23(22)16-5-7-20(29)8-6-16)12-26(3,4)24(25(36)38)40-15(2)37/h5-11,14,21-24H,12-13H2,1-4H3/t14-,21+,22+,23+,24?/m1/s1
InChIKeyOVFMDTJVUJCEGX-RZCOAQLHSA-N
XLogP6.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate?
The IUPAC name of [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate (CID 87674934) is [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate.
What is the SMILES notation for [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate?
The canonical SMILES for [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate is CC(=O)OC1C(=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]2CC1(C)C.
What is the InChIKey of [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate?
The InChIKey is OVFMDTJVUJCEGX-RZCOAQLHSA-N. The full InChI is InChI=1S/C28H28F7NO4/c1-14(17-9-18(27(30,31)32)11-19(10-17)28(33,34)35)39-22-13-36-21(23(22)16-5-7-20(29)8-6-16)12-26(3,4)24(25(36)38)40-15(2)37/h5-11,14,21-24H,12-13H2,1-4H3/t14-,21+,22+,23+,24?/m1/s1.
What are the key properties of [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate?
[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate has a molecular weight of 575.52 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizin-6-yl] acetate is sourced from PubChem (CID 87674934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).