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

C21H22F3N3O7 — CID 58238074

IUPAC2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCCCCNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H22F3N3O7/c1-2-3-8-25-17(31)14-16(30)15(18(32)26-9-13(28)29)20(34)27(19(14)33)10-11-6-4-5-7-12(11)21(22,23)24/h4-7,30,34H,2-3,8-10H2,1H3,(H,25,31)(H,26,32)(H,28,29)
InChIKeyCOJPYBVXUQVHQG-UHFFFAOYSA-N
MW485.42 g/mol
LogP1.67
Rot. Bonds9

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

2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 58238074) has the molecular formula C21H22F3N3O7 and a molecular weight of 485.42 g/mol. Its IUPAC name is 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
PubChem CID58238074
Molecular FormulaC21H22F3N3O7
Molecular Weight485.42 g/mol
Exact Mass485.14
IUPAC Name2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCCCCNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H22F3N3O7/c1-2-3-8-25-17(31)14-16(30)15(18(32)26-9-13(28)29)20(34)27(19(14)33)10-11-6-4-5-7-12(11)21(22,23)24/h4-7,30,34H,2-3,8-10H2,1H3,(H,25,31)(H,26,32)(H,28,29)
InChIKeyCOJPYBVXUQVHQG-UHFFFAOYSA-N
XLogP1.67
TPSA157.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid (CID 58238074) is 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid is CCCCNC(=O)c1c(O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is COJPYBVXUQVHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O7/c1-2-3-8-25-17(31)14-16(30)15(18(32)26-9-13(28)29)20(34)27(19(14)33)10-11-6-4-5-7-12(11)21(22,23)24/h4-7,30,34H,2-3,8-10H2,1H3,(H,25,31)(H,26,32)(H,28,29).
What are the key properties of 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid?
2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 485.42 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58238074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).