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

C22H19F3N2O5 — CID 118176847

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

2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176847) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118176847
• Molecular Formula: C22H19F3N2O5
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.12
• IUPAC Name: 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CC(C(F)(F)F)N(Cc2ccc(-c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C22H19F3N2O5/c23-22(24,25)17-10-16(28)19(20(31)26-11-18(29)30)21(32)27(17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,17,28H,10-12H2,(H,26,31)(H,29,30)
• InChIKey: MPTUEPGEAKJWHK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.40
LogP ≤ 5	3.03
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-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176847) is 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC(C(F)(F)F)N(Cc2ccc(-c3ccccc3)cc2)C1=O.

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

The InChIKey is MPTUEPGEAKJWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c23-22(24,25)17-10-16(28)19(20(31)26-11-18(29)30)21(32)27(17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,17,28H,10-12H2,(H,26,31)(H,29,30).

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

2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 448.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).