3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid

C25H24F3N3O6 — CID 135366995

About 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid

3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid (PubChem CID 135366995) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid
• PubChem CID: 135366995
• Molecular Formula: C25H24F3N3O6
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.16
• IUPAC Name: 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid
• SMILES: Cc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2ccc(OC(F)C(F)F)c(-c3ccccc3)c2)c1O
• InChI: InChI=1S/C25H24F3N3O6/c1-13-12-31(2)24(35)20(21(13)34)30-25(36)29-17(11-19(32)33)15-8-9-18(37-23(28)22(26)27)16(10-15)14-6-4-3-5-7-14/h3-10,12,17,22-23,34H,11H2,1-2H3,(H,32,33)(H2,29,30,36)
• InChIKey: XLGWSYSZWBNFAF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid (CID 135366995) is 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid is Cc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2ccc(OC(F)C(F)F)c(-c3ccccc3)c2)c1O.

What is the InChIKey of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid?

The InChIKey is XLGWSYSZWBNFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-13-12-31(2)24(35)20(21(13)34)30-25(36)29-17(11-19(32)33)15-8-9-18(37-23(28)22(26)27)16(10-15)14-6-4-3-5-7-14/h3-10,12,17,22-23,34H,11H2,1-2H3,(H,32,33)(H2,29,30,36).

What are the key properties of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid?

3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid has a molecular weight of 519.48 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid is sourced from PubChem (CID 135366995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).