2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C22H19Cl2F3N6O2S — CID 25159346

About 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159346) has the molecular formula C22H19Cl2F3N6O2S and a molecular weight of 559.40 g/mol. Its IUPAC name is 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159346
• Molecular Formula: C22H19Cl2F3N6O2S
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.06
• IUPAC Name: 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CNC(=O)c2ncnc(N3CCCCC3)c2Cl)s1
• InChI: InChI=1S/C22H19Cl2F3N6O2S/c23-14-5-4-12(8-13(14)22(25,26)27)32-20(34)15-9-28-16(36-15)10-29-21(35)18-17(24)19(31-11-30-18)33-6-2-1-3-7-33/h4-5,8-9,11H,1-3,6-7,10H2,(H,29,35)(H,32,34)
• InChIKey: QYEGWEQVZHLASZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 25159346) is 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CNC(=O)c2ncnc(N3CCCCC3)c2Cl)s1.

What is the InChIKey of 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is QYEGWEQVZHLASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6O2S/c23-14-5-4-12(8-13(14)22(25,26)27)32-20(34)15-9-28-16(36-15)10-29-21(35)18-17(24)19(31-11-30-18)33-6-2-1-3-7-33/h4-5,8-9,11H,1-3,6-7,10H2,(H,29,35)(H,32,34).

What are the key properties of 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 559.40 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).