1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C18H19F3N4O2 — CID 46972203

IUPAC1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C18H19F3N4O2/c1-24-16(26)8-6-14(23-24)17(27)22-12-5-7-15(13(11-12)18(19,20)21)25-9-3-2-4-10-25/h5-8,11H,2-4,9-10H2,1H3,(H,22,27)
InChIKeyILUKCVFBNWJNPG-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.04
Rot. Bonds3

About 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 46972203) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID46972203
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C18H19F3N4O2/c1-24-16(26)8-6-14(23-24)17(27)22-12-5-7-15(13(11-12)18(19,20)21)25-9-3-2-4-10-25/h5-8,11H,2-4,9-10H2,1H3,(H,22,27)
InChIKeyILUKCVFBNWJNPG-UHFFFAOYSA-N
XLogP3.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2,6-dioxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 46969268
1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122295615
1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287784
2-chloro-5-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]benzoic acid
CID 60749367
1-methyl-6-oxo-N-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42161810
1-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-6-oxopyridazine-3-carboxamide
CID 94806275
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287532
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603
2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 46971969
N-(4-fluoro-3-nitrophenyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 42161818
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
1-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-oxopyridazine-3-carboxamide
CID 26907068

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 46972203) is 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cn1nc(C(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is ILUKCVFBNWJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-24-16(26)8-6-14(23-24)17(27)22-12-5-7-15(13(11-12)18(19,20)21)25-9-3-2-4-10-25/h5-8,11H,2-4,9-10H2,1H3,(H,22,27).
What are the key properties of 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 46972203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).