(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C30H24F7NO2 — CID 46884431

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccccc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H24F7NO2/c1-17(20-11-22(29(32,33)34)15-23(12-20)30(35,36)37)40-26-16-38-25(28(26)19-7-9-24(31)10-8-19)13-21(14-27(38)39)18-5-3-2-4-6-18/h2-12,14-15,17,25-26,28H,13,16H2,1H3/t17-,25?,26+,28+/m1/s1
InChIKeyQJPQOMYSGGNMMU-PTYIZKHBSA-N
MW563.51 g/mol
LogP7.79
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884431) has the molecular formula C30H24F7NO2 and a molecular weight of 563.51 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884431
Molecular FormulaC30H24F7NO2
Molecular Weight563.51 g/mol
Exact Mass563.17
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3ccccc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H24F7NO2/c1-17(20-11-22(29(32,33)34)15-23(12-20)30(35,36)37)40-26-16-38-25(28(26)19-7-9-24(31)10-8-19)13-21(14-27(38)39)18-5-3-2-4-6-18/h2-12,14-15,17,25-26,28H,13,16H2,1H3/t17-,25?,26+,28+/m1/s1
InChIKeyQJPQOMYSGGNMMU-PTYIZKHBSA-N
XLogP7.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-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)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884431) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccccc3)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)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is QJPQOMYSGGNMMU-PTYIZKHBSA-N. The full InChI is InChI=1S/C30H24F7NO2/c1-17(20-11-22(29(32,33)34)15-23(12-20)30(35,36)37)40-26-16-38-25(28(26)19-7-9-24(31)10-8-19)13-21(14-27(38)39)18-5-3-2-4-6-18/h2-12,14-15,17,25-26,28H,13,16H2,1H3/t17-,25?,26+,28+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 563.51 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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)-7-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).