1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid

C30H27F3N2O3S — CID 121439601

IUPAC1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)O)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIInChI=1S/C30H27F3N2O3S/c1-5-18-8-7-9-19(6-2)26(18)35-25(14-17(3)4)22(29(37)38)15-23(28(35)36)27-34-24(16-39-27)20-10-12-21(13-11-20)30(31,32)33/h7-16H,5-6H2,1-4H3,(H,37,38)
InChIKeyZXWHVOXMWNYYLE-UHFFFAOYSA-N
MW552.62 g/mol
LogP7.89
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid

1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 121439601) has the molecular formula C30H27F3N2O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
PubChem CID121439601
Molecular FormulaC30H27F3N2O3S
Molecular Weight552.62 g/mol
Exact Mass552.17
IUPAC Name1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)O)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIInChI=1S/C30H27F3N2O3S/c1-5-18-8-7-9-19(6-2)26(18)35-25(14-17(3)4)22(29(37)38)15-23(28(35)36)27-34-24(16-39-27)20-10-12-21(13-11-20)30(31,32)33/h7-16H,5-6H2,1-4H3,(H,37,38)
InChIKeyZXWHVOXMWNYYLE-UHFFFAOYSA-N
XLogP7.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid (CID 121439601) is 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid is CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)O)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is ZXWHVOXMWNYYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3S/c1-5-18-8-7-9-19(6-2)26(18)35-25(14-17(3)4)22(29(37)38)15-23(28(35)36)27-34-24(16-39-27)20-10-12-21(13-11-20)30(31,32)33/h7-16H,5-6H2,1-4H3,(H,37,38).
What are the key properties of 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 552.62 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121439601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).