3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid

C24H22F3N3O6 — CID 175002039

About 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid

3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid (PubChem CID 175002039) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid
• PubChem CID: 175002039
• Molecular Formula: C24H22F3N3O6
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid
• SMILES: Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(N(C(=O)NCCC(=O)O)c2c(O)ccn(C)c2=O)c1
• InChI: InChI=1S/C24H22F3N3O6/c1-14-10-16(15-4-3-5-18(13-15)36-24(25,26)27)12-17(11-14)30(23(35)28-8-6-20(32)33)21-19(31)7-9-29(2)22(21)34/h3-5,7,9-13,31H,6,8H2,1-2H3,(H,28,35)(H,32,33)
• InChIKey: VZLLPEAPLLRSKM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid?

The IUPAC name of 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid (CID 175002039) is 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid is Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(N(C(=O)NCCC(=O)O)c2c(O)ccn(C)c2=O)c1.

What is the InChIKey of 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid?

The InChIKey is VZLLPEAPLLRSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-14-10-16(15-4-3-5-18(13-15)36-24(25,26)27)12-17(11-14)30(23(35)28-8-6-20(32)33)21-19(31)7-9-29(2)22(21)34/h3-5,7,9-13,31H,6,8H2,1-2H3,(H,28,35)(H,32,33).

What are the key properties of 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid?

3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 505.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175002039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).