1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C25H27ClN4O2 — CID 53071206

IUPAC1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(C)c(Cl)c4)n3)C2)cc1
InChIInChI=1S/C25H27ClN4O2/c1-17-5-8-19(9-6-17)15-27-25(32)20-4-3-13-29(16-20)23-11-12-24(31)30(28-23)21-10-7-18(2)22(26)14-21/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,27,32)
InChIKeyAMYGXKWDSWGZKW-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.04
Rot. Bonds5

About 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 53071206) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID53071206
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(C)c(Cl)c4)n3)C2)cc1
InChIInChI=1S/C25H27ClN4O2/c1-17-5-8-19(9-6-17)15-27-25(32)20-4-3-13-29(16-20)23-11-12-24(31)30(28-23)21-10-7-18(2)22(26)14-21/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,27,32)
InChIKeyAMYGXKWDSWGZKW-UHFFFAOYSA-N
XLogP4.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95069668
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53071219
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069616
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069652
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 95069562
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 53071193
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 53071206) is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(C)c(Cl)c4)n3)C2)cc1.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is AMYGXKWDSWGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-17-5-8-19(9-6-17)15-27-25(32)20-4-3-13-29(16-20)23-11-12-24(31)30(28-23)21-10-7-18(2)22(26)14-21/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,27,32).
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53071206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).