N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C22H25F4N7O — CID 24622024

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 24622024) has the molecular formula C22H25F4N7O and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 24622024
• Molecular Formula: C22H25F4N7O
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.21
• IUPAC Name: N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: CN(C)C(CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccc(F)c1
• InChI: InChI=1S/C22H25F4N7O/c1-31(2)17(15-4-3-5-16(23)12-15)13-27-20(34)14-8-10-32(11-9-14)19-7-6-18-28-29-21(22(24,25)26)33(18)30-19/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,27,34)
• InChIKey: WNJRYZQQNBMJCE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 24622024) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CN(C)C(CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccc(F)c1.

What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The InChIKey is WNJRYZQQNBMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N7O/c1-31(2)17(15-4-3-5-16(23)12-15)13-27-20(34)14-8-10-32(11-9-14)19-7-6-18-28-29-21(22(24,25)26)33(18)30-19/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,27,34).

What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24622024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).