methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate

C27H26F7NO4 — CID 86636018

About methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate

methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate (PubChem CID 86636018) has the molecular formula C27H26F7NO4 and a molecular weight of 561.49 g/mol. Its IUPAC name is methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate
• PubChem CID: 86636018
• Molecular Formula: C27H26F7NO4
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.18
• IUPAC Name: methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate
• SMILES: COC(=O)C1(C)CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
• InChI: InChI=1S/C27H26F7NO4/c1-14(16-8-17(26(29,30)31)10-18(9-16)27(32,33)34)39-21-13-35-20(23(21)15-4-6-19(28)7-5-15)11-25(2,12-22(35)36)24(37)38-3/h4-10,14,20-21,23H,11-13H2,1-3H3/t14-,20+,21+,23+,25?/m1/s1
• InChIKey: GZSUIVQUYFURIO-BZYVJUEJSA-N
• XLogP: 6.28
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate?

The IUPAC name of methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate (CID 86636018) is methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate.

What is the SMILES notation for methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate?

The canonical SMILES for methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate is COC(=O)C1(C)CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1.

What is the InChIKey of methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate?

The InChIKey is GZSUIVQUYFURIO-BZYVJUEJSA-N. The full InChI is InChI=1S/C27H26F7NO4/c1-14(16-8-17(26(29,30)31)10-18(9-16)27(32,33)34)39-21-13-35-20(23(21)15-4-6-19(28)7-5-15)11-25(2,12-22(35)36)24(37)38-3/h4-10,14,20-21,23H,11-13H2,1-3H3/t14-,20+,21+,23+,25?/m1/s1.

What are the key properties of methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate?

methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate is sourced from PubChem (CID 86636018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).