4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid

C29H27F4N3O6 — CID 142036366

About 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid

4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid (PubChem CID 142036366) has the molecular formula C29H27F4N3O6 and a molecular weight of 589.54 g/mol. Its IUPAC name is 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
• PubChem CID: 142036366
• Molecular Formula: C29H27F4N3O6
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.18
• IUPAC Name: 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
• SMILES: COc1cc(CC(=O)C2(F)CCCN2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H27F4N3O6/c1-41-24-15-18(7-12-23(24)35-27(40)34-22-6-3-2-5-21(22)29(31,32)33)16-25(37)28(30)13-4-14-36(28)17-42-20-10-8-19(9-11-20)26(38)39/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,38,39)(H2,34,35,40)
• InChIKey: DOYKBMYKGFCKNT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid (CID 142036366) is 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid is COc1cc(CC(=O)C2(F)CCCN2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?

The InChIKey is DOYKBMYKGFCKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O6/c1-41-24-15-18(7-12-23(24)35-27(40)34-22-6-3-2-5-21(22)29(31,32)33)16-25(37)28(30)13-4-14-36(28)17-42-20-10-8-19(9-11-20)26(38)39/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,38,39)(H2,34,35,40).

What are the key properties of 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?

4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid has a molecular weight of 589.54 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid is sourced from PubChem (CID 142036366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).