N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide

C17H17F3N4O3 — CID 154825888

IUPACN-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C17H17F3N4O3/c1-10(25)21-5-6-27-14-4-2-3-11-8-24(9-12(11)14)13-7-22-23-16(26)15(13)17(18,19)20/h2-4,7,15H,5-6,8-9H2,1H3,(H,21,25)
InChIKeyCCELTNKLIKVGIP-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.53
Rot. Bonds5

About N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide

N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide (PubChem CID 154825888) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
PubChem CID154825888
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC NameN-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C17H17F3N4O3/c1-10(25)21-5-6-27-14-4-2-3-11-8-24(9-12(11)14)13-7-22-23-16(26)15(13)17(18,19)20/h2-4,7,15H,5-6,8-9H2,1H3,(H,21,25)
InChIKeyCCELTNKLIKVGIP-UHFFFAOYSA-N
XLogP2.53
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide (CID 154825888) is N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide is CC(=O)NCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide?
The InChIKey is CCELTNKLIKVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-10(25)21-5-6-27-14-4-2-3-11-8-24(9-12(11)14)13-7-22-23-16(26)15(13)17(18,19)20/h2-4,7,15H,5-6,8-9H2,1H3,(H,21,25).
What are the key properties of N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide?
N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide has a molecular weight of 382.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 154825888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).