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

C23H39F3N4O4 — CID 153358104

IUPAC3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide
SMILESCCCN(CCC(C)CC)C(=O)CCOCC(CCOCC)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H39F3N4O4/c1-5-11-30(12-8-17(4)6-2)20(31)10-14-34-16-18(9-13-33-7-3)28-19-15-27-29-22(32)21(19)23(24,25)26/h15,17-18H,5-14,16H2,1-4H3,(H2,28,29,32)
InChIKeyQCZGSIVLKNPZFY-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.08
Rot. Bonds17

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

3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide (PubChem CID 153358104) has the molecular formula C23H39F3N4O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide.

Molecular Properties

Compound Name3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide
PubChem CID153358104
Molecular FormulaC23H39F3N4O4
Molecular Weight492.58 g/mol
Exact Mass492.29
IUPAC Name3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide
SMILESCCCN(CCC(C)CC)C(=O)CCOCC(CCOCC)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H39F3N4O4/c1-5-11-30(12-8-17(4)6-2)20(31)10-14-34-16-18(9-13-33-7-3)28-19-15-27-29-22(32)21(19)23(24,25)26/h15,17-18H,5-14,16H2,1-4H3,(H2,28,29,32)
InChIKeyQCZGSIVLKNPZFY-UHFFFAOYSA-N
XLogP4.08
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.08
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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Related Compounds

CID 153358266
CID 153358266
CID 170222239
CID 170222239

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide?
The IUPAC name of 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide (CID 153358104) is 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide.
What is the SMILES notation for 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide?
The canonical SMILES for 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide is CCCN(CCC(C)CC)C(=O)CCOCC(CCOCC)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide?
The InChIKey is QCZGSIVLKNPZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3N4O4/c1-5-11-30(12-8-17(4)6-2)20(31)10-14-34-16-18(9-13-33-7-3)28-19-15-27-29-22(32)21(19)23(24,25)26/h15,17-18H,5-14,16H2,1-4H3,(H2,28,29,32).
What are the key properties of 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide?
3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide has a molecular weight of 492.58 g/mol, XLogP of 4.08, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]-N-(3-methylpentyl)-N-propylpropanamide is sourced from PubChem (CID 153358104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).