2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid

C18H14Cl2F3N3O7 — CID 67105239

IUPAC2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(C(=O)NCC(F)(F)F)c(=O)n(Cc2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C18H14Cl2F3N3O7/c19-8-2-1-7(9(20)3-8)5-26-16(32)11(14(30)24-4-10(27)28)13(29)12(17(26)33)15(31)25-6-18(21,22)23/h1-3,29,32H,4-6H2,(H,24,30)(H,25,31)(H,27,28)
InChIKeyUPPCOKFAMSVCOL-UHFFFAOYSA-N
MW512.22 g/mol
LogP1.72
Rot. Bonds7

About 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid

2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid (PubChem CID 67105239) has the molecular formula C18H14Cl2F3N3O7 and a molecular weight of 512.22 g/mol. Its IUPAC name is 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
PubChem CID67105239
Molecular FormulaC18H14Cl2F3N3O7
Molecular Weight512.22 g/mol
Exact Mass511.02
IUPAC Name2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(C(=O)NCC(F)(F)F)c(=O)n(Cc2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C18H14Cl2F3N3O7/c19-8-2-1-7(9(20)3-8)5-26-16(32)11(14(30)24-4-10(27)28)13(29)12(17(26)33)15(31)25-6-18(21,22)23/h1-3,29,32H,4-6H2,(H,24,30)(H,25,31)(H,27,28)
InChIKeyUPPCOKFAMSVCOL-UHFFFAOYSA-N
XLogP1.72
TPSA157.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.22
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid (CID 67105239) is 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(C(=O)NCC(F)(F)F)c(=O)n(Cc2ccc(Cl)cc2Cl)c1O.
What is the InChIKey of 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is UPPCOKFAMSVCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O7/c19-8-2-1-7(9(20)3-8)5-26-16(32)11(14(30)24-4-10(27)28)13(29)12(17(26)33)15(31)25-6-18(21,22)23/h1-3,29,32H,4-6H2,(H,24,30)(H,25,31)(H,27,28).
What are the key properties of 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 512.22 g/mol, XLogP of 1.72, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-dichlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(2,2,2-trifluoroethylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67105239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).