3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H33F3N2O6 — CID 22233650

About 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233650) has the molecular formula C27H33F3N2O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233650
• Molecular Formula: C27H33F3N2O6
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H33F3N2O6/c1-2-36-24(25(33)34)17-19-7-11-22(12-8-19)37-16-15-32(18-20-5-3-4-6-20)26(35)31-21-9-13-23(14-10-21)38-27(28,29)30/h7-14,20,24H,2-6,15-18H2,1H3,(H,31,35)(H,33,34)
• InChIKey: PKGLCOWUSZRHTC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233650) is 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.

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

The InChIKey is PKGLCOWUSZRHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O6/c1-2-36-24(25(33)34)17-19-7-11-22(12-8-19)37-16-15-32(18-20-5-3-4-6-20)26(35)31-21-9-13-23(14-10-21)38-27(28,29)30/h7-14,20,24H,2-6,15-18H2,1H3,(H,31,35)(H,33,34).

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

3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 538.56 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).