2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid

C23H17F3N2O3 — CID 68702094

IUPAC2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C#N)c2)n1
InChIInChI=1S/C23H17F3N2O3/c1-14-2-8-19(22(29)30)21(28-14)16-5-9-20(17(12-16)13-27)31-11-10-15-3-6-18(7-4-15)23(24,25)26/h2-9,12H,10-11H2,1H3,(H,29,30)
InChIKeyHJRRSTTUERKXHR-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.27
Rot. Bonds6

About 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid

2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid (PubChem CID 68702094) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid
PubChem CID68702094
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C#N)c2)n1
InChIInChI=1S/C23H17F3N2O3/c1-14-2-8-19(22(29)30)21(28-14)16-5-9-20(17(12-16)13-27)31-11-10-15-3-6-18(7-4-15)23(24,25)26/h2-9,12H,10-11H2,1H3,(H,29,30)
InChIKeyHJRRSTTUERKXHR-UHFFFAOYSA-N
XLogP5.27
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid (CID 68702094) is 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C#N)c2)n1.
What is the InChIKey of 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is HJRRSTTUERKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-14-2-8-19(22(29)30)21(28-14)16-5-9-20(17(12-16)13-27)31-11-10-15-3-6-18(7-4-15)23(24,25)26/h2-9,12H,10-11H2,1H3,(H,29,30).
What are the key properties of 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid?
2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 426.39 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 68702094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).