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

C23H21F3N2O5 — CID 118176945

IUPAC2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC(Cc2ccccc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H21F3N2O5/c24-23(25,26)16-8-6-15(7-9-16)13-28-17(10-14-4-2-1-3-5-14)11-18(29)20(22(28)33)21(32)27-12-19(30)31/h1-9,17,29H,10-13H2,(H,27,32)(H,30,31)
InChIKeyYGXLGWDUXHBAIS-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.06
Rot. Bonds7

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

2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176945) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118176945
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC(Cc2ccccc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H21F3N2O5/c24-23(25,26)16-8-6-15(7-9-16)13-28-17(10-14-4-2-1-3-5-14)11-18(29)20(22(28)33)21(32)27-12-19(30)31/h1-9,17,29H,10-13H2,(H,27,32)(H,30,31)
InChIKeyYGXLGWDUXHBAIS-UHFFFAOYSA-N
XLogP3.06
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887
2-[[4-hydroxy-3-methyl-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176867
2-[[4-hydroxy-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176825
2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
CID 118176824
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
CID 160964230
4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
CID 118177074
2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118113220
2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176900
3-acetyl-4-hydroxy-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 10177458
1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 66683745
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16919321

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176945) is 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC(Cc2ccccc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is YGXLGWDUXHBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c24-23(25,26)16-8-6-15(7-9-16)13-28-17(10-14-4-2-1-3-5-14)11-18(29)20(22(28)33)21(32)27-12-19(30)31/h1-9,17,29H,10-13H2,(H,27,32)(H,30,31).
What are the key properties of 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 462.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).