N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide

C21H18F3N3O3 — CID 8701814

IUPACN-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(OCCNC(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C21H18F3N3O3/c1-29-17-7-5-14(6-8-17)18-9-10-19(27-26-18)30-12-11-25-20(28)15-3-2-4-16(13-15)21(22,23)24/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyJDYRRMPSTRYWTH-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.98
Rot. Bonds7

About N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide

N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide (PubChem CID 8701814) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide
PubChem CID8701814
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(OCCNC(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C21H18F3N3O3/c1-29-17-7-5-14(6-8-17)18-9-10-19(27-26-18)30-12-11-25-20(28)15-3-2-4-16(13-15)21(22,23)24/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyJDYRRMPSTRYWTH-UHFFFAOYSA-N
XLogP3.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.98
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-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide (CID 8701814) is N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide is COc1ccc(-c2ccc(OCCNC(=O)c3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JDYRRMPSTRYWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-29-17-7-5-14(6-8-17)18-9-10-19(27-26-18)30-12-11-25-20(28)15-3-2-4-16(13-15)21(22,23)24/h2-10,13H,11-12H2,1H3,(H,25,28).
What are the key properties of N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide?
N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 417.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 8701814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).