[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C22H20ClF3N2O4 — CID 41153213

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 41153213) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
• PubChem CID: 41153213
• Molecular Formula: C22H20ClF3N2O4
• Molecular Weight: 468.86 g/mol
• Exact Mass: 468.11
• IUPAC Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
• SMILES: O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H20ClF3N2O4/c23-17-7-6-16(22(24,25)26)11-18(17)27-19(29)13-32-21(31)15-10-20(30)28(12-15)9-8-14-4-2-1-3-5-14/h1-7,11,15H,8-10,12-13H2,(H,27,29)/t15-/m0/s1
• InChIKey: JDEJTZPZZNBHCE-HNNXBMFYSA-N
• XLogP: 3.93
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.86
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?

The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 41153213) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?

The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?

The InChIKey is JDEJTZPZZNBHCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c23-17-7-6-16(22(24,25)26)11-18(17)27-19(29)13-32-21(31)15-10-20(30)28(12-15)9-8-14-4-2-1-3-5-14/h1-7,11,15H,8-10,12-13H2,(H,27,29)/t15-/m0/s1.

What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 468.86 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 41153213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).