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

C20H17ClF3N3O3S — CID 156849234

IUPAC2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C(C)C)cc1Cl
InChIInChI=1S/C20H17ClF3N3O3S/c1-9(2)16-15(10-4-5-14(30-3)13(21)6-10)26-19(31-16)27-17-12(18(28)29)7-11(8-25-17)20(22,23)24/h4-9H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyDJSSDRNUJDNEHH-UHFFFAOYSA-N
MW471.89 g/mol
LogP6.45
Rot. Bonds6

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

2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849234) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849234
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C(C)C)cc1Cl
InChIInChI=1S/C20H17ClF3N3O3S/c1-9(2)16-15(10-4-5-14(30-3)13(21)6-10)26-19(31-16)27-17-12(18(28)29)7-11(8-25-17)20(22,23)24/h4-9H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyDJSSDRNUJDNEHH-UHFFFAOYSA-N
XLogP6.45
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849234) is 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is COc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C(C)C)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is DJSSDRNUJDNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-9(2)16-15(10-4-5-14(30-3)13(21)6-10)26-19(31-16)27-17-12(18(28)29)7-11(8-25-17)20(22,23)24/h4-9H,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 471.89 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).