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

C25H22F4N2O4 — CID 52941520

IUPAC5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2cncc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H22F4N2O4/c1-2-3-8-35-22-7-4-15(16-10-18(24(33)34)13-30-12-16)9-17(22)14-31-23(32)20-6-5-19(11-21(20)26)25(27,28)29/h4-7,9-13H,2-3,8,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyQWBFMZFPZCWMRU-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.71
Rot. Bonds9

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

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 52941520) 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-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID52941520
Molecular FormulaC25H22F4N2O4
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(-c2cncc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H22F4N2O4/c1-2-3-8-35-22-7-4-15(16-10-18(24(33)34)13-30-12-16)9-17(22)14-31-23(32)20-6-5-19(11-21(20)26)25(27,28)29/h4-7,9-13H,2-3,8,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyQWBFMZFPZCWMRU-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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Related Compounds

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
CID 73356704
2-fluoro-N-[[5-(3-formyl-4-methoxyphenyl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 89092678
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 89092657
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712409
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982

Frequently Asked Questions

What is the IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (CID 52941520) is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is CCCCOc1ccc(-c2cncc(C(=O)O)c2)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-3-carboxylic acid?
The InChIKey is QWBFMZFPZCWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4/c1-2-3-8-35-22-7-4-15(16-10-18(24(33)34)13-30-12-16)9-17(22)14-31-23(32)20-6-5-19(11-21(20)26)25(27,28)29/h4-7,9-13H,2-3,8,14H2,1H3,(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-3-carboxylic acid?
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-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-3-carboxylic acid is sourced from PubChem (CID 52941520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).