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

C25H22F4N2O4 — CID 46879905

IUPAC5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)nc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H22F4N2O4/c1-2-3-10-35-22-9-5-15(16-4-8-21(24(33)34)30-13-16)11-17(22)14-31-23(32)19-7-6-18(12-20(19)26)25(27,28)29/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyRBUXBLQNKOTWJE-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.71
Rot. Bonds9

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

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 46879905) has the molecular formula C25H22F4N2O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID46879905
Molecular FormulaC25H22F4N2O4
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)nc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H22F4N2O4/c1-2-3-10-35-22-9-5-15(16-4-8-21(24(33)34)30-13-16)11-17(22)14-31-23(32)19-7-6-18(12-20(19)26)25(27,28)29/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyRBUXBLQNKOTWJE-UHFFFAOYSA-N
XLogP5.71
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.71
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]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid (CID 46879905) is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid is CCCCOc1ccc(-c2ccc(C(=O)O)nc2)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]pyridine-2-carboxylic acid?
The InChIKey is RBUXBLQNKOTWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4/c1-2-3-10-35-22-9-5-15(16-4-8-21(24(33)34)30-13-16)11-17(22)14-31-23(32)19-7-6-18(12-20(19)26)25(27,28)29/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid?
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 490.45 g/mol, XLogP of 5.71, 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 46879905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).