3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H34F3NO6 — CID 22231258

About 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231258) has the molecular formula C28H34F3NO6 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231258
• Molecular Formula: C28H34F3NO6
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.23
• IUPAC Name: 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)Oc2cccc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C28H34F3NO6/c1-2-36-25(26(33)34)17-20-11-13-23(14-12-20)37-16-15-32(19-21-7-4-3-5-8-21)27(35)38-24-10-6-9-22(18-24)28(29,30)31/h6,9-14,18,21,25H,2-5,7-8,15-17,19H2,1H3,(H,33,34)
• InChIKey: VBZQLVFDJKPVST-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231258) is 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)Oc2cccc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is VBZQLVFDJKPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO6/c1-2-36-25(26(33)34)17-20-11-13-23(14-12-20)37-16-15-32(19-21-7-4-3-5-8-21)27(35)38-24-10-6-9-22(18-24)28(29,30)31/h6,9-14,18,21,25H,2-5,7-8,15-17,19H2,1H3,(H,33,34).

What are the key properties of 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 537.58 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).