ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C21H27F3N4O4 — CID 129395444

About ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 129395444) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 129395444
• Molecular Formula: C21H27F3N4O4
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.20
• IUPAC Name: ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CCN[C@H](CCC(=O)OC(C)(C)C)C2)nc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O4/c1-5-31-19(30)15-10-13(11-25)18(27-17(15)21(22,23)24)28-9-8-26-14(12-28)6-7-16(29)32-20(2,3)4/h10,14,26H,5-9,12H2,1-4H3/t14-/m1/s1
• InChIKey: VHQALQHLEOAPHH-CQSZACIVSA-N
• XLogP: 3.05
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 129395444) is ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN[C@H](CCC(=O)OC(C)(C)C)C2)nc1C(F)(F)F.

What is the InChIKey of ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is VHQALQHLEOAPHH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-5-31-19(30)15-10-13(11-25)18(27-17(15)21(22,23)24)28-9-8-26-14(12-28)6-7-16(29)32-20(2,3)4/h10,14,26H,5-9,12H2,1-4H3/t14-/m1/s1.

What are the key properties of ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 129395444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).