3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H31F3N2O5 — CID 22234376

About 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234376) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234376
• Molecular Formula: C26H31F3N2O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C26H31F3N2O5/c1-2-35-23(24(32)33)15-18-9-11-22(12-10-18)36-14-13-31(17-19-5-3-6-19)25(34)30-21-8-4-7-20(16-21)26(27,28)29/h4,7-12,16,19,23H,2-3,5-6,13-15,17H2,1H3,(H,30,34)(H,32,33)
• InChIKey: BOQHSAIZGOBRJI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234376) is 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is BOQHSAIZGOBRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-2-35-23(24(32)33)15-18-9-11-22(12-10-18)36-14-13-31(17-19-5-3-6-19)25(34)30-21-8-4-7-20(16-21)26(27,28)29/h4,7-12,16,19,23H,2-3,5-6,13-15,17H2,1H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 508.54 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).