2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid

C21H18F3N3O5 — CID 54749354

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1c(O)c2cccnc2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C21H18F3N3O5/c1-20(2,19(31)32)26-17(29)14-15(28)13-4-3-9-25-16(13)27(18(14)30)10-11-5-7-12(8-6-11)21(22,23)24/h3-9,28H,10H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyYRQKEWSKJGRCAB-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.76
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid

2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 54749354) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID54749354
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1c(O)c2cccnc2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C21H18F3N3O5/c1-20(2,19(31)32)26-17(29)14-15(28)13-4-3-9-25-16(13)27(18(14)30)10-11-5-7-12(8-6-11)21(22,23)24/h3-9,28H,10H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyYRQKEWSKJGRCAB-UHFFFAOYSA-N
XLogP2.76
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid (CID 54749354) is 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1c(O)c2cccnc2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is YRQKEWSKJGRCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-20(2,19(31)32)26-17(29)14-15(28)13-4-3-9-25-16(13)27(18(14)30)10-11-5-7-12(8-6-11)21(22,23)24/h3-9,28H,10H2,1-2H3,(H,26,29)(H,31,32).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 449.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 54749354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).