(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C58H58F14N2O6 — CID 158829856

About (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 158829856) has the molecular formula C58H58F14N2O6 and a molecular weight of 1145.08 g/mol. Its IUPAC name is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-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-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 158829856
• Molecular Formula: C58H58F14N2O6
• Molecular Weight: 1145.08 g/mol
• Exact Mass: 1144.41
• IUPAC Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](OC1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC1CN2C(=O)CC(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F7NO3.C29H28F7NO3/c2*1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,14,16-17,20,24-25,27H,6-9,12-13,15H2,1H3;2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,20?,24?,25?,27+;16-,24?,25?,27+/m11/s1
• InChIKey: IWXGCEIYGPOISX-MPXRXWHMSA-N
• XLogP: 14.20
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.08
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-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-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 158829856) is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-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-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-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-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](OC1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC1CN2C(=O)CC(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is IWXGCEIYGPOISX-MPXRXWHMSA-N. The full InChI is InChI=1S/C29H30F7NO3.C29H28F7NO3/c2*1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,14,16-17,20,24-25,27H,6-9,12-13,15H2,1H3;2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,20?,24?,25?,27+;16-,24?,25?,27+/m11/s1.

What are the key properties of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 1145.08 g/mol, XLogP of 14.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 158829856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).