2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid

C42H34F6N4O8 — CID 158575024

IUPAC2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1.CCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1
InChIInChI=1S/2C21H17F3N2O4/c2*1-2-29-15-6-3-5-13(11-15)14-8-9-17(18(12-14)30-21(22,23)24)26-19-16(20(27)28)7-4-10-25-19/h2*3-12H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyHSOAPJPKUYYRNE-UHFFFAOYSA-N
MW836.74 g/mol
LogP10.98
Rot. Bonds14

About 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid

2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid (PubChem CID 158575024) has the molecular formula C42H34F6N4O8 and a molecular weight of 836.74 g/mol. Its IUPAC name is 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid
PubChem CID158575024
Molecular FormulaC42H34F6N4O8
Molecular Weight836.74 g/mol
Exact Mass836.23
IUPAC Name2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1.CCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1
InChIInChI=1S/2C21H17F3N2O4/c2*1-2-29-15-6-3-5-13(11-15)14-8-9-17(18(12-14)30-21(22,23)24)26-19-16(20(27)28)7-4-10-25-19/h2*3-12H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyHSOAPJPKUYYRNE-UHFFFAOYSA-N
XLogP10.98
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.74
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
CID 24986825
2-[4-(3-ethoxyphenyl)-2,5-difluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
CID 157470403
2-[[2-chloro-4-(3-ethoxyphenyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 162176572
2-[2-chloro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
CID 157143285
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid
CID 67977368
2-(3-ethoxyanilino)-3-fluoropyridine-4-carboxylic acid
CID 105382099
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922
6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674772
2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24986465
3-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 103193591
2-(3-naphthalen-2-ylanilino)pyridine-3-carboxylic acid
CID 70027003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid (CID 158575024) is 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid is CCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1.CCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid?
The InChIKey is HSOAPJPKUYYRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17F3N2O4/c2*1-2-29-15-6-3-5-13(11-15)14-8-9-17(18(12-14)30-21(22,23)24)26-19-16(20(27)28)7-4-10-25-19/h2*3-12H,2H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid?
2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid has a molecular weight of 836.74 g/mol, XLogP of 10.98, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158575024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).