2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C25H26F3N3O2S — CID 156850169

IUPAC2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=Cc1cc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2CC(C)C)ccc1CCC
InChIInChI=1S/C25H26F3N3O2S/c1-5-7-16-8-9-17(11-15(16)6-2)21-20(10-14(3)4)34-24(30-21)31-22-19(23(32)33)12-18(13-29-22)25(26,27)28/h6,8-9,11-14H,2,5,7,10H2,1,3-4H3,(H,32,33)(H,29,30,31)
InChIKeyOHDNVEGGZZVWJC-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.46
Rot. Bonds9

About 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156850169) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156850169
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=Cc1cc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2CC(C)C)ccc1CCC
InChIInChI=1S/C25H26F3N3O2S/c1-5-7-16-8-9-17(11-15(16)6-2)21-20(10-14(3)4)34-24(30-21)31-22-19(23(32)33)12-18(13-29-22)25(26,27)28/h6,8-9,11-14H,2,5,7,10H2,1,3-4H3,(H,32,33)(H,29,30,31)
InChIKeyOHDNVEGGZZVWJC-UHFFFAOYSA-N
XLogP7.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156850169) is 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is C=Cc1cc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2CC(C)C)ccc1CCC.
What is the InChIKey of 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is OHDNVEGGZZVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-5-7-16-8-9-17(11-15(16)6-2)21-20(10-14(3)4)34-24(30-21)31-22-19(23(32)33)12-18(13-29-22)25(26,27)28/h6,8-9,11-14H,2,5,7,10H2,1,3-4H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 489.56 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156850169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).