2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C20H21F3N2O5 — CID 118177004

About 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177004) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118177004
• Molecular Formula: C20H21F3N2O5
• Molecular Weight: 426.39 g/mol
• Exact Mass: 426.14
• IUPAC Name: 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C3CCC3)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C20H21F3N2O5/c21-20(22,23)14-8-11(4-5-13(14)12-2-1-3-12)10-25-7-6-15(26)17(19(25)30)18(29)24-9-16(27)28/h4-5,8,12,26H,1-3,6-7,9-10H2,(H,24,29)(H,27,28)
• InChIKey: UNDDDBRKFWRRKW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.39
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177004) is 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C3CCC3)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is UNDDDBRKFWRRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c21-20(22,23)14-8-11(4-5-13(14)12-2-1-3-12)10-25-7-6-15(26)17(19(25)30)18(29)24-9-16(27)28/h4-5,8,12,26H,1-3,6-7,9-10H2,(H,24,29)(H,27,28).

What are the key properties of 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 426.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).