tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

C26H34F3N5O5 — CID 140688812

About tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688812) has the molecular formula C26H34F3N5O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 140688812
• Molecular Formula: C26H34F3N5O5
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H34F3N5O5/c1-16-30-13-19(22(32-16)18-9-11-34(12-10-18)23(36)39-24(3,4)5)25(37,14-31-17(2)35)15-38-21-8-6-7-20(33-21)26(27,28)29/h6-8,13,18,37H,9-12,14-15H2,1-5H3,(H,31,35)
• InChIKey: XXKVJWONIIHNJW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (CID 140688812) is tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is CC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is XXKVJWONIIHNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O5/c1-16-30-13-19(22(32-16)18-9-11-34(12-10-18)23(36)39-24(3,4)5)25(37,14-31-17(2)35)15-38-21-8-6-7-20(33-21)26(27,28)29/h6-8,13,18,37H,9-12,14-15H2,1-5H3,(H,31,35).

What are the key properties of tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 553.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).