ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate

C19H20F6N6O5 — CID 87801955

About ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate

ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate (PubChem CID 87801955) has the molecular formula C19H20F6N6O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate.

Molecular Properties

• Compound Name: ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate
• PubChem CID: 87801955
• Molecular Formula: C19H20F6N6O5
• Molecular Weight: 526.39 g/mol
• Exact Mass: 526.14
• IUPAC Name: ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate
• SMILES: CCOC(=O)OC1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C19H20F6N6O5/c1-3-34-17(33)35-10-4-6-31(7-5-10)14-13(28-16(32)19(23,24)25)15(27-9-26-14)36-12-8-11(18(20,21)22)29-30(12)2/h8-10H,3-7H2,1-2H3,(H,28,32)
• InChIKey: DBRREWYQXZQWEH-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate?

The IUPAC name of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate (CID 87801955) is ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate.

What is the SMILES notation for ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate?

The canonical SMILES for ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate is CCOC(=O)OC1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2NC(=O)C(F)(F)F)CC1.

What is the InChIKey of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate?

The InChIKey is DBRREWYQXZQWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N6O5/c1-3-34-17(33)35-10-4-6-31(7-5-10)14-13(28-16(32)19(23,24)25)15(27-9-26-14)36-12-8-11(18(20,21)22)29-30(12)2/h8-10H,3-7H2,1-2H3,(H,28,32).

What are the key properties of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate?

ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate has a molecular weight of 526.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]piperidin-4-yl] carbonate is sourced from PubChem (CID 87801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).