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

C17H17F3N2O5 — CID 118176867

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

2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176867) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118176867
• Molecular Formula: C17H17F3N2O5
• Molecular Weight: 386.33 g/mol
• Exact Mass: 386.11
• IUPAC Name: 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: CC1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)NCC(=O)O)=C1O
• InChI: InChI=1S/C17H17F3N2O5/c1-9-7-22(8-10-2-4-11(5-3-10)17(18,19)20)16(27)13(14(9)25)15(26)21-6-12(23)24/h2-5,9,25H,6-8H2,1H3,(H,21,26)(H,23,24)
• InChIKey: DPQTYFSVHGFTIN-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.33
LogP ≤ 5	1.70
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-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176867) is 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is CC1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)NCC(=O)O)=C1O.

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

The InChIKey is DPQTYFSVHGFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c1-9-7-22(8-10-2-4-11(5-3-10)17(18,19)20)16(27)13(14(9)25)15(26)21-6-12(23)24/h2-5,9,25H,6-8H2,1H3,(H,21,26)(H,23,24).

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

2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 386.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).