[(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H27F3N4OS — CID 147369883

About [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 147369883) has the molecular formula C25H27F3N4OS and a molecular weight of 488.58 g/mol. Its IUPAC name is [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 147369883
• Molecular Formula: C25H27F3N4OS
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.19
• IUPAC Name: [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: CCc1cnc(CC[C@@H]2[C@H](C)CC(F)(F)CN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)nc1
• InChI: InChI=1S/C25H27F3N4OS/c1-4-17-12-29-21(30-13-17)10-9-20-15(2)11-25(27,28)14-32(20)24(33)22-23(34-16(3)31-22)18-5-7-19(26)8-6-18/h5-8,12-13,15,20H,4,9-11,14H2,1-3H3/t15-,20-/m1/s1
• InChIKey: DIWTWPUEWNUMKF-FOIQADDNSA-N
• XLogP: 5.73
• TPSA: 58.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 147369883) is [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is CCc1cnc(CC[C@@H]2[C@H](C)CC(F)(F)CN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)nc1.

What is the InChIKey of [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is DIWTWPUEWNUMKF-FOIQADDNSA-N. The full InChI is InChI=1S/C25H27F3N4OS/c1-4-17-12-29-21(30-13-17)10-9-20-15(2)11-25(27,28)14-32(20)24(33)22-23(34-16(3)31-22)18-5-7-19(26)8-6-18/h5-8,12-13,15,20H,4,9-11,14H2,1-3H3/t15-,20-/m1/s1.

What are the key properties of [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 488.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 147369883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).