2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol

C27H30F7NO2 — CID 24890642

About 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol

2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol (PubChem CID 24890642) has the molecular formula C27H30F7NO2 and a molecular weight of 533.53 g/mol. Its IUPAC name is 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol
• PubChem CID: 24890642
• Molecular Formula: C27H30F7NO2
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol
• SMILES: C[C@@H](O[C@H]1CN2CCC(C(C)(C)O)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H30F7NO2/c1-15(17-10-19(26(29,30)31)12-20(11-17)27(32,33)34)37-23-14-35-9-8-18(25(2,3)36)13-22(35)24(23)16-4-6-21(28)7-5-16/h4-7,10-12,15,18,22-24,36H,8-9,13-14H2,1-3H3/t15-,18?,22?,23+,24?/m1/s1
• InChIKey: QBILITSQIWBLJB-BMIYWRJZSA-N
• XLogP: 6.96
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol?

The IUPAC name of 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol (CID 24890642) is 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol.

What is the SMILES notation for 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol?

The canonical SMILES for 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol is C[C@@H](O[C@H]1CN2CCC(C(C)(C)O)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol?

The InChIKey is QBILITSQIWBLJB-BMIYWRJZSA-N. The full InChI is InChI=1S/C27H30F7NO2/c1-15(17-10-19(26(29,30)31)12-20(11-17)27(32,33)34)37-23-14-35-9-8-18(25(2,3)36)13-22(35)24(23)16-4-6-21(28)7-5-16/h4-7,10-12,15,18,22-24,36H,8-9,13-14H2,1-3H3/t15-,18?,22?,23+,24?/m1/s1.

What are the key properties of 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol?

2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol has a molecular weight of 533.53 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]propan-2-ol is sourced from PubChem (CID 24890642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).