2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C20H15Cl2F3N4O3S — CID 153147767

About 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 153147767) has the molecular formula C20H15Cl2F3N4O3S and a molecular weight of 519.33 g/mol. Its IUPAC name is 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 153147767
• Molecular Formula: C20H15Cl2F3N4O3S
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.02
• IUPAC Name: 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: COc1ncnc(C(=O)CC(C)c2ncc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)c1Cl
• InChI: InChI=1S/C20H15Cl2F3N4O3S/c1-9(5-13(30)16-15(22)18(32-2)28-8-27-16)19-26-7-14(33-19)17(31)29-10-3-4-12(21)11(6-10)20(23,24)25/h3-4,6-9H,5H2,1-2H3,(H,29,31)
• InChIKey: VZWHFNDYJGAXRL-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 153147767) is 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is COc1ncnc(C(=O)CC(C)c2ncc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)c1Cl.

What is the InChIKey of 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is VZWHFNDYJGAXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3S/c1-9(5-13(30)16-15(22)18(32-2)28-8-27-16)19-26-7-14(33-19)17(31)29-10-3-4-12(21)11(6-10)20(23,24)25/h3-4,6-9H,5H2,1-2H3,(H,29,31).

What are the key properties of 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 519.33 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153147767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).