6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C23H27F3N4O2 — CID 56569058

IUPAC6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1
InChIInChI=1S/C23H27F3N4O2/c1-15(2)7-10-29-11-8-18(9-12-29)27-22(32)21-20(31)13-16(3)30(28-21)19-6-4-5-17(14-19)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3,(H,27,32)
InChIKeyWTBSEADYDAPCGY-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.72
Rot. Bonds5

About 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 56569058) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID56569058
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1
InChIInChI=1S/C23H27F3N4O2/c1-15(2)7-10-29-11-8-18(9-12-29)27-22(32)21-20(31)13-16(3)30(28-21)19-6-4-5-17(14-19)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3,(H,27,32)
InChIKeyWTBSEADYDAPCGY-UHFFFAOYSA-N
XLogP3.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
N-(1-benzylpyrrolidin-3-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 17419748
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56569607
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 41365851
N-[1-(aminomethyl)cyclopentyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119567731
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
N-(4-acetamido-3-methylphenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46550488
N-cyclohexyl-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51237420
N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42571902

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 56569058) is 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CC(C)=CCN1CCC(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1.
What is the InChIKey of 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is WTBSEADYDAPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-15(2)7-10-29-11-8-18(9-12-29)27-22(32)21-20(31)13-16(3)30(28-21)19-6-4-5-17(14-19)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3,(H,27,32).
What are the key properties of 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 56569058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).