3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H31F3N2O5 — CID 22233551

About 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233551) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233551
• Molecular Formula: C29H31F3N2O5
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C29H31F3N2O5/c1-2-38-27(28(35)36)18-21-7-12-24(13-8-21)39-17-16-34(15-3-4-20-5-9-22(30)10-6-20)29(37)33-23-11-14-25(31)26(32)19-23/h5-14,19,27H,2-4,15-18H2,1H3,(H,33,37)(H,35,36)
• InChIKey: NVNQNMOSGKGEFN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233551) is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is NVNQNMOSGKGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O5/c1-2-38-27(28(35)36)18-21-7-12-24(13-8-21)39-17-16-34(15-3-4-20-5-9-22(30)10-6-20)29(37)33-23-11-14-25(31)26(32)19-23/h5-14,19,27H,2-4,15-18H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 544.57 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).