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

C23H37F3N4O4 — CID 153358266

IUPACN-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide
SMILESCCCN(CCC(C)CC)C(=O)CCOCC(Nc1cn[nH]c(=O)c1C(F)(F)F)C1CCOC1
InChIInChI=1S/C23H37F3N4O4/c1-4-9-30(10-6-16(3)5-2)20(31)8-12-34-15-19(17-7-11-33-14-17)28-18-13-27-29-22(32)21(18)23(24,25)26/h13,16-17,19H,4-12,14-15H2,1-3H3,(H2,28,29,32)
InChIKeyBJQCYHDLYCJOKX-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.69
Rot. Bonds14

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

N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide (PubChem CID 153358266) has the molecular formula C23H37F3N4O4 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide.

Molecular Properties

Compound NameN-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide
PubChem CID153358266
Molecular FormulaC23H37F3N4O4
Molecular Weight490.57 g/mol
Exact Mass490.28
IUPAC NameN-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide
SMILESCCCN(CCC(C)CC)C(=O)CCOCC(Nc1cn[nH]c(=O)c1C(F)(F)F)C1CCOC1
InChIInChI=1S/C23H37F3N4O4/c1-4-9-30(10-6-16(3)5-2)20(31)8-12-34-15-19(17-7-11-33-14-17)28-18-13-27-29-22(32)21(18)23(24,25)26/h13,16-17,19H,4-12,14-15H2,1-3H3,(H2,28,29,32)
InChIKeyBJQCYHDLYCJOKX-UHFFFAOYSA-N
XLogP3.69
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide?
The IUPAC name of N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide (CID 153358266) is N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide.
What is the SMILES notation for N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide?
The canonical SMILES for N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide is CCCN(CCC(C)CC)C(=O)CCOCC(Nc1cn[nH]c(=O)c1C(F)(F)F)C1CCOC1.
What is the InChIKey of N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide?
The InChIKey is BJQCYHDLYCJOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N4O4/c1-4-9-30(10-6-16(3)5-2)20(31)8-12-34-15-19(17-7-11-33-14-17)28-18-13-27-29-22(32)21(18)23(24,25)26/h13,16-17,19H,4-12,14-15H2,1-3H3,(H2,28,29,32).
What are the key properties of N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide?
N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide has a molecular weight of 490.57 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentyl)-3-[2-(oxolan-3-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]-N-propylpropanamide is sourced from PubChem (CID 153358266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).