2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide

C19H28F3N3O3 — CID 171492919

IUPAC2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
SMILESCCCCCC(CCC)OCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H28F3N3O3/c1-3-5-6-8-12(7-4-2)28-11-15(26)23-14-10-9-13-16(19(20,21)22)18(27)25-24-17(13)14/h12,14H,3-11H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyGDPBLJXHOCSDEI-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.66
Rot. Bonds10

About 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide

2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide (PubChem CID 171492919) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide.

Molecular Properties

Compound Name2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
PubChem CID171492919
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
SMILESCCCCCC(CCC)OCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H28F3N3O3/c1-3-5-6-8-12(7-4-2)28-11-15(26)23-14-10-9-13-16(19(20,21)22)18(27)25-24-17(13)14/h12,14H,3-11H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyGDPBLJXHOCSDEI-UHFFFAOYSA-N
XLogP3.66
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492918
2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 171493373
2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171493375
7-(3-Nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493725
2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171493761

Frequently Asked Questions

What is the IUPAC name of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide?
The IUPAC name of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide (CID 171492919) is 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide.
What is the SMILES notation for 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide?
The canonical SMILES for 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide is CCCCCC(CCC)OCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide?
The InChIKey is GDPBLJXHOCSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-3-5-6-8-12(7-4-2)28-11-15(26)23-14-10-9-13-16(19(20,21)22)18(27)25-24-17(13)14/h12,14H,3-11H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide?
2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide has a molecular weight of 403.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide is sourced from PubChem (CID 171492919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).