5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid

C20H15F7N4O2 — CID 118665761

IUPAC5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cnc(C)c(C(=O)O)c2)nn1
InChIInChI=1S/C20H15F7N4O2/c1-9-4-13(18(21,19(22,23)24)20(25,26)27)5-10(2)16(9)31-8-15(29-30-31)12-6-14(17(32)33)11(3)28-7-12/h4-8H,1-3H3,(H,32,33)
InChIKeyZGXSXCCFMPXXCJ-UHFFFAOYSA-N
MW476.35 g/mol
LogP5.24
Rot. Bonds4

About 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid

5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid (PubChem CID 118665761) has the molecular formula C20H15F7N4O2 and a molecular weight of 476.35 g/mol. Its IUPAC name is 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid
PubChem CID118665761
Molecular FormulaC20H15F7N4O2
Molecular Weight476.35 g/mol
Exact Mass476.11
IUPAC Name5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cnc(C)c(C(=O)O)c2)nn1
InChIInChI=1S/C20H15F7N4O2/c1-9-4-13(18(21,19(22,23)24)20(25,26)27)5-10(2)16(9)31-8-15(29-30-31)12-6-14(17(32)33)11(3)28-7-12/h4-8H,1-3H3,(H,32,33)
InChIKeyZGXSXCCFMPXXCJ-UHFFFAOYSA-N
XLogP5.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[1-[2-[Hexyl(methyl)amino]ethyl]triazol-4-yl]pyridine-4-carboxylic acid
CID 168148191
Sodium 3-(5-carbamoyl-2-pyridinyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 145966901
6-(Trifluoromethyl)quinoline-3-carboxylic acid
CID 33778717
5-Methyl-2-[[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 25186446
5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
CID 118393231
US10239838, Example 61
CID 121413926
2-[1-(2-Phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191459
1-(4-ethylphenyl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 24277897
4-[4-[4-(Trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 44561832
1-(2-Fluorophenyl)-5-pyridin-3-yl-1H-1,2,3-triazole-4-carboxylic acid
CID 53193003
5-(pyridin-3-yl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 53489606
US10239838, Example 35
CID 121413949

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid (CID 118665761) is 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cnc(C)c(C(=O)O)c2)nn1.
What is the InChIKey of 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is ZGXSXCCFMPXXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7N4O2/c1-9-4-13(18(21,19(22,23)24)20(25,26)27)5-10(2)16(9)31-8-15(29-30-31)12-6-14(17(32)33)11(3)28-7-12/h4-8H,1-3H3,(H,32,33).
What are the key properties of 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 476.35 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 118665761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).