4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C18H21F3N6O — CID 91968747

IUPAC4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN(C)c1cnnc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C18H21F3N6O/c1-25(2)15-11-16(24-22-12-15)26-6-8-27(9-7-26)17(28)23-14-5-3-4-13(10-14)18(19,20)21/h3-5,10-12H,6-9H2,1-2H3,(H,23,28)
InChIKeyQPEBUIBGVDAFRJ-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.92
Rot. Bonds3

About 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 91968747) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID91968747
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN(C)c1cnnc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C18H21F3N6O/c1-25(2)15-11-16(24-22-12-15)26-6-8-27(9-7-26)17(28)23-14-5-3-4-13(10-14)18(19,20)21/h3-5,10-12H,6-9H2,1-2H3,(H,23,28)
InChIKeyQPEBUIBGVDAFRJ-UHFFFAOYSA-N
XLogP2.92
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122342618
4-[5-(dimethylamino)pyridazin-3-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 91968748
N-(2,5-difluorophenyl)-4-[5-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122342617
4-(2,6-dimethoxypyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42154575
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944892
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 71807486

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 91968747) is 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CN(C)c1cnnc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QPEBUIBGVDAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-25(2)15-11-16(24-22-12-15)26-6-8-27(9-7-26)17(28)23-14-5-3-4-13(10-14)18(19,20)21/h3-5,10-12H,6-9H2,1-2H3,(H,23,28).
What are the key properties of 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 91968747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).