4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid

C31H31F5N2O4 — CID 59459180

About 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid

4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid (PubChem CID 59459180) has the molecular formula C31H31F5N2O4 and a molecular weight of 590.59 g/mol. Its IUPAC name is 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
• PubChem CID: 59459180
• Molecular Formula: C31H31F5N2O4
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F
• InChI: InChI=1S/C31H31F5N2O4/c32-24-16-22(15-23(17-24)31(34,35)36)30(19-20-7-2-1-3-8-20,38-29(41)37-25-9-4-5-10-25)21-12-13-26(33)27(18-21)42-14-6-11-28(39)40/h1-3,7-8,12-13,15-18,25H,4-6,9-11,14,19H2,(H,39,40)(H2,37,38,41)/t30-/m1/s1
• InChIKey: KGEAWRUIGXOCGB-SSEXGKCCSA-N
• XLogP: 6.96
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	6.96
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-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

The IUPAC name of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid (CID 59459180) is 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid.

What is the SMILES notation for 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

The canonical SMILES for 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid is O=C(O)CCCOc1cc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.

What is the InChIKey of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

The InChIKey is KGEAWRUIGXOCGB-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H31F5N2O4/c32-24-16-22(15-23(17-24)31(34,35)36)30(19-20-7-2-1-3-8-20,38-29(41)37-25-9-4-5-10-25)21-12-13-26(33)27(18-21)42-14-6-11-28(39)40/h1-3,7-8,12-13,15-18,25H,4-6,9-11,14,19H2,(H,39,40)(H2,37,38,41)/t30-/m1/s1.

What are the key properties of 4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid?

4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid has a molecular weight of 590.59 g/mol, XLogP of 6.96, 11 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-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 59459180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).