2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid

C25H27F3N2O5 — CID 142247418

About 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid

2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid (PubChem CID 142247418) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
• PubChem CID: 142247418
• Molecular Formula: C25H27F3N2O5
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
• SMILES: CCCc1c(OCCCCC(=O)NCc2ccccc2CC(=O)O)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C25H27F3N2O5/c1-2-7-18-20(12-11-19-23(18)35-30-24(19)25(26,27)28)34-13-6-5-10-21(31)29-15-17-9-4-3-8-16(17)14-22(32)33/h3-4,8-9,11-12H,2,5-7,10,13-15H2,1H3,(H,29,31)(H,32,33)
• InChIKey: XGVYHKPRZJBOSF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid (CID 142247418) is 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid is CCCc1c(OCCCCC(=O)NCc2ccccc2CC(=O)O)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid?

The InChIKey is XGVYHKPRZJBOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-2-7-18-20(12-11-19-23(18)35-30-24(19)25(26,27)28)34-13-6-5-10-21(31)29-15-17-9-4-3-8-16(17)14-22(32)33/h3-4,8-9,11-12H,2,5-7,10,13-15H2,1H3,(H,29,31)(H,32,33).

What are the key properties of 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid?

2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid has a molecular weight of 492.49 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 142247418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).