N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C20H23F6N7O3 — CID 175401762

About N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 175401762) has the molecular formula C20H23F6N7O3 and a molecular weight of 523.44 g/mol. Its IUPAC name is N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
• PubChem CID: 175401762
• Molecular Formula: C20H23F6N7O3
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
• SMILES: O=C(CC1CCN(c2ncc(C(F)(F)F)cn2)CC1)NOCCCNc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H23F6N7O3/c21-19(22,23)13-9-28-18(29-10-13)33-5-2-12(3-6-33)8-15(34)32-36-7-1-4-27-14-11-30-31-17(35)16(14)20(24,25)26/h9-12H,1-8H2,(H,32,34)(H2,27,31,35)
• InChIKey: VVKNEWLYWCGTNH-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The IUPAC name of N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 175401762) is N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is O=C(CC1CCN(c2ncc(C(F)(F)F)cn2)CC1)NOCCCNc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The InChIKey is VVKNEWLYWCGTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N7O3/c21-19(22,23)13-9-28-18(29-10-13)33-5-2-12(3-6-33)8-15(34)32-36-7-1-4-27-14-11-30-31-17(35)16(14)20(24,25)26/h9-12H,1-8H2,(H,32,34)(H2,27,31,35).

What are the key properties of N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 523.44 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 175401762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).