(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide

C26H35F3N6O2 — CID 129105456

About (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide

(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide (PubChem CID 129105456) has the molecular formula C26H35F3N6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
• PubChem CID: 129105456
• Molecular Formula: C26H35F3N6O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.28
• IUPAC Name: (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(OC(F)(F)F)nn2)C[C@@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C26H35F3N6O2/c1-19-16-34(23-8-9-24(32-31-23)37-26(27,28)29)17-20(2)35(19)25(36)30-13-10-21-11-14-33(15-12-21)18-22-6-4-3-5-7-22/h3-9,19-21H,10-18H2,1-2H3,(H,30,36)/t19-,20-/m1/s1
• InChIKey: JQWBZNMUFRIKQY-WOJBJXKFSA-N
• XLogP: 4.29
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide?

The IUPAC name of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide (CID 129105456) is (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide?

The canonical SMILES for (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ccc(OC(F)(F)F)nn2)C[C@@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide?

The InChIKey is JQWBZNMUFRIKQY-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H35F3N6O2/c1-19-16-34(23-8-9-24(32-31-23)37-26(27,28)29)17-20(2)35(19)25(36)30-13-10-21-11-14-33(15-12-21)18-22-6-4-3-5-7-22/h3-9,19-21H,10-18H2,1-2H3,(H,30,36)/t19-,20-/m1/s1.

What are the key properties of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide?

(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 129105456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).