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

C89H69F21N6O7 — CID 161134316

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

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 161134316) has the molecular formula C89H69F21N6O7 and a molecular weight of 1733.52 g/mol. Its IUPAC name is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 161134316
• Molecular Formula: C89H69F21N6O7
• Molecular Weight: 1733.52 g/mol
• Exact Mass: 1732.49
• IUPAC Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](OC1CN2C(=O)C=C(c3ccc[n+]([O-])c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC1CN2C(=O)C=C(c3cccnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]c1ccc(C2=CC(=O)N3CC(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)cc1
• InChI: InChI=1S/C31H23F7N2O2.C29H23F7N2O3.C29H23F7N2O2/c1-17(20-11-22(30(33,34)35)15-23(12-20)31(36,37)38)42-27-16-40-26(29(27)19-3-7-24(32)8-4-19)13-21(14-28(40)41)18-5-9-25(39-2)10-6-18;1-16(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;1-16(19-9-21(28(31,32)33)13-22(10-19)29(34,35)36)40-25-15-38-24(27(25)17-4-6-23(30)7-5-17)11-20(12-26(38)39)18-3-2-8-37-14-18/h3-12,14-15,17,26-27,29H,13,16H2,1H3;2-10,12-14,16,24-25,27H,11,15H2,1H3;2-10,12-14,16,24-25,27H,11,15H2,1H3/t17-,26?,27?,29+;2*16-,24?,25?,27+/m111/s1
• InChIKey: UMPCYXHRBNFLSU-BCBABBJOSA-N
• XLogP: 21.95
• TPSA: 132.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1733.52
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 161134316) is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

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

The canonical SMILES for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](OC1CN2C(=O)C=C(c3ccc[n+]([O-])c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC1CN2C(=O)C=C(c3cccnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]c1ccc(C2=CC(=O)N3CC(O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)cc1.

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

The InChIKey is UMPCYXHRBNFLSU-BCBABBJOSA-N. The full InChI is InChI=1S/C31H23F7N2O2.C29H23F7N2O3.C29H23F7N2O2/c1-17(20-11-22(30(33,34)35)15-23(12-20)31(36,37)38)42-27-16-40-26(29(27)19-3-7-24(32)8-4-19)13-21(14-28(40)41)18-5-9-25(39-2)10-6-18;1-16(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;1-16(19-9-21(28(31,32)33)13-22(10-19)29(34,35)36)40-25-15-38-24(27(25)17-4-6-23(30)7-5-17)11-20(12-26(38)39)18-3-2-8-37-14-18/h3-12,14-15,17,26-27,29H,13,16H2,1H3;2-10,12-14,16,24-25,27H,11,15H2,1H3;2-10,12-14,16,24-25,27H,11,15H2,1H3/t17-,26?,27?,29+;2*16-,24?,25?,27+/m111/s1.

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

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 1733.52 g/mol, XLogP of 21.95, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(4-isocyanophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;(1S)-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-pyridin-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 161134316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).