N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide

C18H20F3N5O3 — CID 122321617

IUPACN-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(NCCNc1cc(N2CCOCC2)cnn1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)29-15-4-2-1-3-14(15)17(27)23-6-5-22-16-11-13(12-24-25-16)26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,22,25)(H,23,27)
InChIKeyYUNOWGQPQXKRMW-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.05
Rot. Bonds7

About N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide

N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide (PubChem CID 122321617) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
PubChem CID122321617
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC NameN-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(NCCNc1cc(N2CCOCC2)cnn1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)29-15-4-2-1-3-14(15)17(27)23-6-5-22-16-11-13(12-24-25-16)26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,22,25)(H,23,27)
InChIKeyYUNOWGQPQXKRMW-UHFFFAOYSA-N
XLogP2.05
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide (CID 122321617) is N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide is O=C(NCCNc1cc(N2CCOCC2)cnn1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is YUNOWGQPQXKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)29-15-4-2-1-3-14(15)17(27)23-6-5-22-16-11-13(12-24-25-16)26-7-9-28-10-8-26/h1-4,11-12H,5-10H2,(H,22,25)(H,23,27).
What are the key properties of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide?
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 411.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122321617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).