(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C27H38F3N5O3S2 — CID 87385662

About (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87385662) has the molecular formula C27H38F3N5O3S2 and a molecular weight of 601.76 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 87385662
• Molecular Formula: C27H38F3N5O3S2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.24
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCCCC2)cn1
• InChI: InChI=1S/C27H38F3N5O3S2/c1-4-5-6-7-9-15-35(24-31-17-21(18-32-24)34-13-10-8-11-14-34)16-12-20-19-39-25(33-20)40-26(2,3)22(36)38-23(37)27(28,29)30/h17-19H,4-16H2,1-3H3
• InChIKey: WJVKUMHPWCBPOK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 88.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87385662) is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCCCC2)cn1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is WJVKUMHPWCBPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5O3S2/c1-4-5-6-7-9-15-35(24-31-17-21(18-32-24)34-13-10-8-11-14-34)16-12-20-19-39-25(33-20)40-26(2,3)22(36)38-23(37)27(28,29)30/h17-19H,4-16H2,1-3H3.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 601.76 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87385662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).