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

C₂₂H₂₄F₃NO₄ — CID 69082001

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

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082001) has the molecular formula C₂₂H₂₄F₃NO₄ and a molecular weight of 423.43 g/mol. Its IUPAC name is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 69082001
• Molecular Formula: C₂₂H₂₄F₃NO₄
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.17
• IUPAC Name: (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
• SMILES: CC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1
• InChIKey: AOCDGVABEPVMBN-RDJZCZTQSA-N
• XLogP: 5.10
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082001) is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O.

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

The InChIKey is AOCDGVABEPVMBN-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1.

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

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 423.43 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69082001 — identifiers, structure, computed properties (public domain)

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