N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride

C26H36ClF3N6O3 — CID 146217116

About N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride

N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride (PubChem CID 146217116) has the molecular formula C26H36ClF3N6O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride
• PubChem CID: 146217116
• Molecular Formula: C26H36ClF3N6O3
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride
• SMILES: Cl.NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
• InChI: InChI=1S/C26H35F3N6O3.ClH/c27-26(28,29)24-22(14-32-33-25(24)37)35-15-18-5-6-21(13-19(18)16-35)38-20-7-11-34(12-8-20)17-23(36)31-10-4-2-1-3-9-30;/h5-6,13-14,20H,1-4,7-12,15-17,30H2,(H,31,36)(H,33,37);1H
• InChIKey: MVYMNXLURBBMNQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride?

The IUPAC name of N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride (CID 146217116) is N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride.

What is the SMILES notation for N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride?

The canonical SMILES for N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride is Cl.NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1.

What is the InChIKey of N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride?

The InChIKey is MVYMNXLURBBMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O3.ClH/c27-26(28,29)24-22(14-32-33-25(24)37)35-15-18-5-6-21(13-19(18)16-35)38-20-7-11-34(12-8-20)17-23(36)31-10-4-2-1-3-9-30;/h5-6,13-14,20H,1-4,7-12,15-17,30H2,(H,31,36)(H,33,37);1H.

What are the key properties of N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride?

N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 573.06 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 146217116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).