6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid

C25H23F3N2O4 — CID 73347577

IUPAC6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O4/c1-2-3-12-34-22-11-7-17(21-10-6-18(14-29-21)24(32)33)13-19(22)15-30-23(31)16-4-8-20(9-5-16)25(26,27)28/h4-11,13-14H,2-3,12,15H2,1H3,(H,30,31)(H,32,33)
InChIKeyHYNAIFIMSWYQJE-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.57
Rot. Bonds9

About 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid

6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 73347577) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID73347577
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O4/c1-2-3-12-34-22-11-7-17(21-10-6-18(14-29-21)24(32)33)13-19(22)15-30-23(31)16-4-8-20(9-5-16)25(26,27)28/h4-11,13-14H,2-3,12,15H2,1H3,(H,30,31)(H,32,33)
InChIKeyHYNAIFIMSWYQJE-UHFFFAOYSA-N
XLogP5.57
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.57
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 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (CID 73347577) is 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is CCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is HYNAIFIMSWYQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-2-3-12-34-22-11-7-17(21-10-6-18(14-29-21)24(32)33)13-19(22)15-30-23(31)16-4-8-20(9-5-16)25(26,27)28/h4-11,13-14H,2-3,12,15H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 472.46 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 73347577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).