methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate

C27H24F7NO4 — CID 11215100

About methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate

methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 11215100) has the molecular formula C27H24F7NO4 and a molecular weight of 559.48 g/mol. Its IUPAC name is methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate
• PubChem CID: 11215100
• Molecular Formula: C27H24F7NO4
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.16
• IUPAC Name: methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate
• SMILES: COC(=O)C1CC(N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)=CC1=O
• InChI: InChI=1S/C27H24F7NO4/c1-14(16-7-17(26(29,30)31)9-18(8-16)27(32,33)34)39-24-13-35(12-22(24)15-3-5-19(28)6-4-15)20-10-21(23(36)11-20)25(37)38-2/h3-9,11,14,21-22,24H,10,12-13H2,1-2H3
• InChIKey: LVTABBUFEWBZOX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate?

The IUPAC name of methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate (CID 11215100) is methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate?

The canonical SMILES for methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate is COC(=O)C1CC(N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)=CC1=O.

What is the InChIKey of methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate?

The InChIKey is LVTABBUFEWBZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO4/c1-14(16-7-17(26(29,30)31)9-18(8-16)27(32,33)34)39-24-13-35(12-22(24)15-3-5-19(28)6-4-15)20-10-21(23(36)11-20)25(37)38-2/h3-9,11,14,21-22,24H,10,12-13H2,1-2H3.

What are the key properties of methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate?

methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 559.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11215100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).