3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C29H26F3NO4 — CID 167273460

About 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 167273460) has the molecular formula C29H26F3NO4 and a molecular weight of 509.52 g/mol. Its IUPAC name is 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167273460
• Molecular Formula: C29H26F3NO4
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.18
• IUPAC Name: 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: C#Cc1ccc(-c2ccc(OCC3(C(=O)O)CCN(C(c4ccc(OC)cc4)C(F)(F)F)C3)cc2)cc1
• InChI: InChI=1S/C29H26F3NO4/c1-3-20-4-6-21(7-5-20)22-8-14-25(15-9-22)37-19-28(27(34)35)16-17-33(18-28)26(29(30,31)32)23-10-12-24(36-2)13-11-23/h1,4-15,26H,16-19H2,2H3,(H,34,35)
• InChIKey: VFSZHHWWKKRNLY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 167273460) is 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is C#Cc1ccc(-c2ccc(OCC3(C(=O)O)CCN(C(c4ccc(OC)cc4)C(F)(F)F)C3)cc2)cc1.

What is the InChIKey of 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is VFSZHHWWKKRNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO4/c1-3-20-4-6-21(7-5-20)22-8-14-25(15-9-22)37-19-28(27(34)35)16-17-33(18-28)26(29(30,31)32)23-10-12-24(36-2)13-11-23/h1,4-15,26H,16-19H2,2H3,(H,34,35).

What are the key properties of 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-ethynylphenyl)phenoxy]methyl]-1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167273460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).