N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide

C20H33F3N4O3 — CID 170222239

IUPACN-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide
SMILESCCCN(CCC(C)CC)C(=O)CCOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H33F3N4O3/c1-5-9-27(10-7-14(3)6-2)17(28)8-11-30-13-15(4)25-16-12-24-26-19(29)18(16)20(21,22)23/h12,14-15H,5-11,13H2,1-4H3,(H2,25,26,29)
InChIKeyCRFQWIOYPQJLAQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.67
Rot. Bonds13

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

N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide (PubChem CID 170222239) has the molecular formula C20H33F3N4O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide.

Molecular Properties

Compound NameN-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide
PubChem CID170222239
Molecular FormulaC20H33F3N4O3
Molecular Weight434.50 g/mol
Exact Mass434.25
IUPAC NameN-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide
SMILESCCCN(CCC(C)CC)C(=O)CCOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H33F3N4O3/c1-5-9-27(10-7-14(3)6-2)17(28)8-11-30-13-15(4)25-16-12-24-26-19(29)18(16)20(21,22)23/h12,14-15H,5-11,13H2,1-4H3,(H2,25,26,29)
InChIKeyCRFQWIOYPQJLAQ-UHFFFAOYSA-N
XLogP3.67
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide?
The IUPAC name of N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide (CID 170222239) is N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide.
What is the SMILES notation for N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide?
The canonical SMILES for N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide is CCCN(CCC(C)CC)C(=O)CCOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide?
The InChIKey is CRFQWIOYPQJLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N4O3/c1-5-9-27(10-7-14(3)6-2)17(28)8-11-30-13-15(4)25-16-12-24-26-19(29)18(16)20(21,22)23/h12,14-15H,5-11,13H2,1-4H3,(H2,25,26,29).
What are the key properties of N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide?
N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide has a molecular weight of 434.50 g/mol, XLogP of 3.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentyl)-3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-N-propylpropanamide is sourced from PubChem (CID 170222239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).