(3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C₂₀H₁₉ClF₃NO₄ — CID 69081640

About (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081640) has the molecular formula C₂₀H₁₉ClF₃NO₄ and a molecular weight of 429.82 g/mol. Its IUPAC name is (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 69081640
• Molecular Formula: C₂₀H₁₉ClF₃NO₄
• Molecular Weight: 429.82 g/mol
• Exact Mass: 429.10
• IUPAC Name: (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
• SMILES: COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: CXIIMWBTYWXFSS-GJZGRUSLSA-N
• XLogP: 4.68
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.82
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?

The IUPAC name of (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081640) is (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

What is the SMILES notation for (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?

The canonical SMILES for (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?

The InChIKey is CXIIMWBTYWXFSS-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1.

What are the key properties of (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?

(3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 429.82 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69081640 — identifiers, structure, computed properties (public domain)

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