2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C19H14Cl2F3N3O2S — CID 167489767

IUPAC2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl2F3N3O2S/c1-8(2)14-15(11-4-3-10(20)6-13(11)21)30-18(26-14)27-16-12(17(28)29)5-9(7-25-16)19(22,23)24/h3-8H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyVPKHJJOOEJTKBF-UHFFFAOYSA-N
MW476.31 g/mol
LogP7.10
Rot. Bonds5

About 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167489767) has the molecular formula C19H14Cl2F3N3O2S and a molecular weight of 476.31 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID167489767
Molecular FormulaC19H14Cl2F3N3O2S
Molecular Weight476.31 g/mol
Exact Mass475.01
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl2F3N3O2S/c1-8(2)14-15(11-4-3-10(20)6-13(11)21)30-18(26-14)27-16-12(17(28)29)5-9(7-25-16)19(22,23)24/h3-8H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyVPKHJJOOEJTKBF-UHFFFAOYSA-N
XLogP7.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.31
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167489767) is 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is VPKHJJOOEJTKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2S/c1-8(2)14-15(11-4-3-10(20)6-13(11)21)30-18(26-14)27-16-12(17(28)29)5-9(7-25-16)19(22,23)24/h3-8H,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 476.31 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167489767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).