1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide

C23H23F3N4O2 — CID 30997583

IUPAC1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C23H23F3N4O2/c1-3-29(4-2)20-12-10-17(23(24,25)26)14-19(20)27-22(32)18-11-13-21(31)30(28-18)15-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3,(H,27,32)
InChIKeyXCHBBXVFIFTKCU-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.41
Rot. Bonds7

About 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 30997583) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide
PubChem CID30997583
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C23H23F3N4O2/c1-3-29(4-2)20-12-10-17(23(24,25)26)14-19(20)27-22(32)18-11-13-21(31)30(28-18)15-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3,(H,27,32)
InChIKeyXCHBBXVFIFTKCU-UHFFFAOYSA-N
XLogP4.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide (CID 30997583) is 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide is CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is XCHBBXVFIFTKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-3-29(4-2)20-12-10-17(23(24,25)26)14-19(20)27-22(32)18-11-13-21(31)30(28-18)15-16-8-6-5-7-9-16/h5-14H,3-4,15H2,1-2H3,(H,27,32).
What are the key properties of 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 30997583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).