1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one

C27H24F4N2O3 — CID 162553088

About 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one

1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 162553088) has the molecular formula C27H24F4N2O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one
• PubChem CID: 162553088
• Molecular Formula: C27H24F4N2O3
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.17
• IUPAC Name: 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one
• SMILES: C/N=C/c1ccc(O[C@@H](c2ccc(OC(F)(F)F)cc2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
• InChI: InChI=1S/C27H24F4N2O3/c1-32-17-18-4-12-22(13-5-18)35-26(20-8-14-23(15-9-20)36-27(29,30)31)25(33-16-2-3-24(33)34)19-6-10-21(28)11-7-19/h4-15,17,25-26H,2-3,16H2,1H3/b32-17+/t25-,26+/m1/s1
• InChIKey: SKFBTJCEVSGYEA-JGMDHUPYSA-N
• XLogP: 6.26
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one (CID 162553088) is 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one is C/N=C/c1ccc(O[C@@H](c2ccc(OC(F)(F)F)cc2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1.

What is the InChIKey of 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one?

The InChIKey is SKFBTJCEVSGYEA-JGMDHUPYSA-N. The full InChI is InChI=1S/C27H24F4N2O3/c1-32-17-18-4-12-22(13-5-18)35-26(20-8-14-23(15-9-20)36-27(29,30)31)25(33-16-2-3-24(33)34)19-6-10-21(28)11-7-19/h4-15,17,25-26H,2-3,16H2,1H3/b32-17+/t25-,26+/m1/s1.

What are the key properties of 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one?

1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 500.49 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenoxy]-2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 162553088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).