tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate

C27H33F3N8O4 — CID 158950707

About tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate

tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate (PubChem CID 158950707) has the molecular formula C27H33F3N8O4 and a molecular weight of 590.61 g/mol. Its IUPAC name is tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate
• PubChem CID: 158950707
• Molecular Formula: C27H33F3N8O4
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.26
• IUPAC Name: tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)nc2)CC1.N#Cc1ccc(N2CC[NH2+]CC2)cn1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C15H20N4O2.C10H12N4.C2HF3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-12(10-16)17-11-13;11-7-9-1-2-10(8-13-9)14-5-3-12-4-6-14;3-2(4,5)1(6)7/h4-5,11H,6-9H2,1-3H3;1-2,8,12H,3-6H2;(H,6,7)
• InChIKey: HKHXBWUTKGDTJJ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 166.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate?

The IUPAC name of tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate (CID 158950707) is tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate.

What is the SMILES notation for tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate?

The canonical SMILES for tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)nc2)CC1.N#Cc1ccc(N2CC[NH2+]CC2)cn1.O=C([O-])C(F)(F)F.

What is the InChIKey of tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate?

The InChIKey is HKHXBWUTKGDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C10H12N4.C2HF3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-12(10-16)17-11-13;11-7-9-1-2-10(8-13-9)14-5-3-12-4-6-14;3-2(4,5)1(6)7/h4-5,11H,6-9H2,1-3H3;1-2,8,12H,3-6H2;(H,6,7).

What are the key properties of tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate?

tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate has a molecular weight of 590.61 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate is sourced from PubChem (CID 158950707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).