4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid

C32H34F4N2O4 — CID 71195258

About 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid

4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid (PubChem CID 71195258) has the molecular formula C32H34F4N2O4 and a molecular weight of 586.63 g/mol. Its IUPAC name is 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
• PubChem CID: 71195258
• Molecular Formula: C32H34F4N2O4
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.25
• IUPAC Name: 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
• SMILES: CC(F)(F)c1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(F)c(OCCCC(=O)O)c2)c1
• InChI: InChI=1S/C32H34F4N2O4/c1-31(35,36)23-16-24(18-25(33)17-23)32(20-21-8-3-2-4-9-21,38-30(41)37-26-10-5-6-11-26)22-13-14-27(34)28(19-22)42-15-7-12-29(39)40/h2-4,8-9,13-14,16-19,26H,5-7,10-12,15,20H2,1H3,(H,39,40)(H2,37,38,41)/t32-/m1/s1
• InChIKey: NESWNGIRAHXUDX-JGCGQSQUSA-N
• XLogP: 7.05
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

The IUPAC name of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid (CID 71195258) is 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid.

What is the SMILES notation for 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

The canonical SMILES for 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid is CC(F)(F)c1cc(F)cc([C@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(F)c(OCCCC(=O)O)c2)c1.

What is the InChIKey of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

The InChIKey is NESWNGIRAHXUDX-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H34F4N2O4/c1-31(35,36)23-16-24(18-25(33)17-23)32(20-21-8-3-2-4-9-21,38-30(41)37-26-10-5-6-11-26)22-13-14-27(34)28(19-22)42-15-7-12-29(39)40/h2-4,8-9,13-14,16-19,26H,5-7,10-12,15,20H2,1H3,(H,39,40)(H2,37,38,41)/t32-/m1/s1.

What are the key properties of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid has a molecular weight of 586.63 g/mol, XLogP of 7.05, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 71195258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).