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

C17H17F3N2O5 — CID 118176867

IUPAC2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCC1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)NCC(=O)O)=C1O
InChIInChI=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)
InChIKeyDPQTYFSVHGFTIN-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.70
Rot. Bonds5

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 Name2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118176867
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCC1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)NCC(=O)O)=C1O
InChIInChI=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)
InChIKeyDPQTYFSVHGFTIN-UHFFFAOYSA-N
XLogP1.70
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).