4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid

C28H27ClFN3O5 — CID 139939725

About 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid

4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid (PubChem CID 139939725) has the molecular formula C28H27ClFN3O5 and a molecular weight of 539.99 g/mol. Its IUPAC name is 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid
• PubChem CID: 139939725
• Molecular Formula: C28H27ClFN3O5
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.16
• IUPAC Name: 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C2(F)CCCN2COc2ccc(C(=O)O)cc2)cc1Cl
• InChI: InChI=1S/C28H27ClFN3O5/c1-18-5-2-3-6-23(18)31-27(37)32-24-12-7-19(15-22(24)29)16-25(34)28(30)13-4-14-33(28)17-38-21-10-8-20(9-11-21)26(35)36/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,35,36)(H2,31,32,37)
• InChIKey: SDDOPMQSCUAYRP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid (CID 139939725) is 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C2(F)CCCN2COc2ccc(C(=O)O)cc2)cc1Cl.

What is the InChIKey of 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid?

The InChIKey is SDDOPMQSCUAYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O5/c1-18-5-2-3-6-23(18)31-27(37)32-24-12-7-19(15-22(24)29)16-25(34)28(30)13-4-14-33(28)17-38-21-10-8-20(9-11-21)26(35)36/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,35,36)(H2,31,32,37).

What are the key properties of 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid?

4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid has a molecular weight of 539.99 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid is sourced from PubChem (CID 139939725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).