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

C29H23F7N2O3 — CID 87674565

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

(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 87674565) has the molecular formula C29H23F7N2O3 and a molecular weight of 580.50 g/mol. Its IUPAC name is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 87674565
• Molecular Formula: C29H23F7N2O3
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.16
• IUPAC Name: (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc[n+]([O-])c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H23F7N2O3/c1-16(19-9-21(28(31,32)33)13-22(10-19)29(34,35)36)41-25-15-38-24(27(25)17-4-6-23(30)7-5-17)11-20(12-26(38)39)18-3-2-8-37(40)14-18/h2-10,12-14,16,24-25,27H,11,15H2,1H3/t16-,24+,25+,27+/m1/s1
• InChIKey: KYBKBJIPIVZNKG-GAAZCISXSA-N
• XLogP: 6.42
• TPSA: 56.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 87674565) is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc[n+]([O-])c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is KYBKBJIPIVZNKG-GAAZCISXSA-N. The full InChI is InChI=1S/C29H23F7N2O3/c1-16(19-9-21(28(31,32)33)13-22(10-19)29(34,35)36)41-25-15-38-24(27(25)17-4-6-23(30)7-5-17)11-20(12-26(38)39)18-3-2-8-37(40)14-18/h2-10,12-14,16,24-25,27H,11,15H2,1H3/t16-,24+,25+,27+/m1/s1.

What are the key properties of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 580.50 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-(1-oxidopyridin-1-ium-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 87674565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).