3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

C31H27F2N3O4 — CID 69427576

About 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69427576) has the molecular formula C31H27F2N3O4 and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• PubChem CID: 69427576
• Molecular Formula: C31H27F2N3O4
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.20
• IUPAC Name: 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• SMILES: O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C31H27F2N3O4/c32-23-16-22(17-24(33)18-23)20-35-30(39)27-9-3-1-7-25(27)26-8-2-4-10-28(26)31(40)36(15-12-29(37)38)14-11-21-6-5-13-34-19-21/h1-10,13,16-19H,11-12,14-15,20H2,(H,35,39)(H,37,38)
• InChIKey: FFQIOSWYXFKFGK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69427576) is 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cc(F)cc(F)c1.

What is the InChIKey of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The InChIKey is FFQIOSWYXFKFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O4/c32-23-16-22(17-24(33)18-23)20-35-30(39)27-9-3-1-7-25(27)26-8-2-4-10-28(26)31(40)36(15-12-29(37)38)14-11-21-6-5-13-34-19-21/h1-10,13,16-19H,11-12,14-15,20H2,(H,35,39)(H,37,38).

What are the key properties of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 543.57 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69427576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).