2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C20H22F3NO3 — CID 25212332

IUPAC2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)cc(OCCC(C)C)c1C(=O)O
InChIInChI=1S/C20H22F3NO3/c1-4-15-18(19(25)26)17(27-10-9-12(2)3)11-16(24-15)13-5-7-14(8-6-13)20(21,22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,25,26)
InChIKeyGTGAIXKHNJSGNK-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.45
Rot. Bonds7

About 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 25212332) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID25212332
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)cc(OCCC(C)C)c1C(=O)O
InChIInChI=1S/C20H22F3NO3/c1-4-15-18(19(25)26)17(27-10-9-12(2)3)11-16(24-15)13-5-7-14(8-6-13)20(21,22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,25,26)
InChIKeyGTGAIXKHNJSGNK-UHFFFAOYSA-N
XLogP5.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 25212332) is 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is CCc1nc(-c2ccc(C(F)(F)F)cc2)cc(OCCC(C)C)c1C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is GTGAIXKHNJSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-4-15-18(19(25)26)17(27-10-9-12(2)3)11-16(24-15)13-5-7-14(8-6-13)20(21,22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,25,26).
What are the key properties of 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25212332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).