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

C26H24F7NO4 — CID 24888937

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

methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate (PubChem CID 24888937) has the molecular formula C26H24F7NO4 and a molecular weight of 547.47 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
• PubChem CID: 24888937
• Molecular Formula: C26H24F7NO4
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.16
• IUPAC Name: methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
• SMILES: COC(=O)C1CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2C1
• InChI: InChI=1S/C26H24F7NO4/c1-13(15-7-17(25(28,29)30)11-18(8-15)26(31,32)33)38-21-12-34-20(9-16(10-22(34)35)24(36)37-2)23(21)14-3-5-19(27)6-4-14/h3-8,11,13,16,20-21,23H,9-10,12H2,1-2H3/t13-,16?,20?,21+,23?/m1/s1
• InChIKey: GUOCZHFHMNKOPG-FWVQMGDMSA-N
• XLogP: 5.89
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate (CID 24888937) is methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate.

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

The canonical SMILES for methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate is COC(=O)C1CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2C1.

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

The InChIKey is GUOCZHFHMNKOPG-FWVQMGDMSA-N. The full InChI is InChI=1S/C26H24F7NO4/c1-13(15-7-17(25(28,29)30)11-18(8-15)26(31,32)33)38-21-12-34-20(9-16(10-22(34)35)24(36)37-2)23(21)14-3-5-19(27)6-4-14/h3-8,11,13,16,20-21,23H,9-10,12H2,1-2H3/t13-,16?,20?,21+,23?/m1/s1.

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

methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate has a molecular weight of 547.47 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate is sourced from PubChem (CID 24888937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).