2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C23H20Cl2F3N5O2S — CID 147811546

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

2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 147811546) has the molecular formula C23H20Cl2F3N5O2S and a molecular weight of 558.41 g/mol. Its IUPAC name is 2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 147811546
• Molecular Formula: C23H20Cl2F3N5O2S
• Molecular Weight: 558.41 g/mol
• Exact Mass: 557.07
• IUPAC Name: 2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CCC(=O)c2ncnc(N3CCCCC3)c2Cl)s1
• InChI: InChI=1S/C23H20Cl2F3N5O2S/c24-15-5-4-13(10-14(15)23(26,27)28)32-22(35)17-11-29-18(36-17)7-6-16(34)20-19(25)21(31-12-30-20)33-8-2-1-3-9-33/h4-5,10-12H,1-3,6-9H2,(H,32,35)
• InChIKey: HNLXPPPKOZWOLP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 147811546) is 2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

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

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

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

The InChIKey is HNLXPPPKOZWOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O2S/c24-15-5-4-13(10-14(15)23(26,27)28)32-22(35)17-11-29-18(36-17)7-6-16(34)20-19(25)21(31-12-30-20)33-8-2-1-3-9-33/h4-5,10-12H,1-3,6-9H2,(H,32,35).

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

2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 558.41 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 147811546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).