ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

C23H31F3N4O6 — CID 90094244

About ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (PubChem CID 90094244) has the molecular formula C23H31F3N4O6 and a molecular weight of 516.52 g/mol. Its IUPAC name is ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
• PubChem CID: 90094244
• Molecular Formula: C23H31F3N4O6
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.22
• IUPAC Name: ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
• SMILES: CCOC(=O)c1ccnc(CN(CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)C(F)(F)F)c1
• InChI: InChI=1S/C23H31F3N4O6/c1-5-35-19(32)15-6-9-27-17(12-15)13-30(20(33)23(24,25)26)14-18(31)28-16-7-10-29(11-8-16)21(34)36-22(2,3)4/h6,9,12,16H,5,7-8,10-11,13-14H2,1-4H3,(H,28,31)
• InChIKey: HVFHNOKGLXQFFF-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?

The IUPAC name of ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (CID 90094244) is ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN(CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)C(F)(F)F)c1.

What is the InChIKey of ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?

The InChIKey is HVFHNOKGLXQFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O6/c1-5-35-19(32)15-6-9-27-17(12-15)13-30(20(33)23(24,25)26)14-18(31)28-16-7-10-29(11-8-16)21(34)36-22(2,3)4/h6,9,12,16H,5,7-8,10-11,13-14H2,1-4H3,(H,28,31).

What are the key properties of ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?

ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate has a molecular weight of 516.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90094244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).