5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid

C27H26F4N2O4 — CID 52948223

IUPAC5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyUNUJRJCEJXKUFP-UHFFFAOYSA-N
MW518.51 g/mol
LogP6.33
Rot. Bonds9

About 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 52948223) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID52948223
Molecular FormulaC27H26F4N2O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyUNUJRJCEJXKUFP-UHFFFAOYSA-N
XLogP6.33
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 52948223) is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid is CCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is UNUJRJCEJXKUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid?
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 518.51 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 52948223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).