1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C27H25F3N6O2 — CID 121104135

About 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 121104135) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 121104135
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1ccccc1OC(F)(F)F)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1
• InChI: InChI=1S/C27H25F3N6O2/c28-27(29,30)38-22-11-5-4-9-20(22)17-32-26(37)21-10-6-15-35(18-21)23-12-13-24(34-33-23)36-16-14-31-25(36)19-7-2-1-3-8-19/h1-5,7-9,11-14,16,21H,6,10,15,17-18H2,(H,32,37)
• InChIKey: CNRFKAXDKQEIEO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 121104135) is 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1.

What is the InChIKey of 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?

The InChIKey is CNRFKAXDKQEIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-27(29,30)38-22-11-5-4-9-20(22)17-32-26(37)21-10-6-15-35(18-21)23-12-13-24(34-33-23)36-16-14-31-25(36)19-7-2-1-3-8-19/h1-5,7-9,11-14,16,21H,6,10,15,17-18H2,(H,32,37).

What are the key properties of 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?

1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 121104135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).