3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide

C19H28F3N3O3 — CID 171492928

IUPAC3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide
SMILESCCCCCN(CCC)C(=O)CCOC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H28F3N3O3/c1-3-5-6-11-25(10-4-2)15(26)9-12-28-14-8-7-13-16(19(20,21)22)18(27)24-23-17(13)14/h14H,3-12H2,1-2H3,(H,24,27)
InChIKeyZAKUZYLLQRMJGA-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.61
Rot. Bonds10

About 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide

3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide (PubChem CID 171492928) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide.

Molecular Properties

Compound Name3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide
PubChem CID171492928
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide
SMILESCCCCCN(CCC)C(=O)CCOC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H28F3N3O3/c1-3-5-6-11-25(10-4-2)15(26)9-12-28-14-8-7-13-16(19(20,21)22)18(27)24-23-17(13)14/h14H,3-12H2,1-2H3,(H,24,27)
InChIKeyZAKUZYLLQRMJGA-UHFFFAOYSA-N
XLogP3.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide?
The IUPAC name of 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide (CID 171492928) is 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide.
What is the SMILES notation for 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide?
The canonical SMILES for 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide is CCCCCN(CCC)C(=O)CCOC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide?
The InChIKey is ZAKUZYLLQRMJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-3-5-6-11-25(10-4-2)15(26)9-12-28-14-8-7-13-16(19(20,21)22)18(27)24-23-17(13)14/h14H,3-12H2,1-2H3,(H,24,27).
What are the key properties of 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide?
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide has a molecular weight of 403.45 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]oxy]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171492928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).