(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

C25H27ClN4O2 — CID 95069668

IUPAC(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)ccc2=O)cc1Cl
InChIInChI=1S/C25H27ClN4O2/c1-17-6-3-4-7-19(17)15-27-25(32)20-8-5-13-29(16-20)23-11-12-24(31)30(28-23)21-10-9-18(2)22(26)14-21/h3-4,6-7,9-12,14,20H,5,8,13,15-16H2,1-2H3,(H,27,32)/t20-/m0/s1
InChIKeyVFWAAMFIUIGIDD-FQEVSTJZSA-N
MW450.97 g/mol
LogP4.04
Rot. Bonds5

About (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95069668) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID95069668
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)ccc2=O)cc1Cl
InChIInChI=1S/C25H27ClN4O2/c1-17-6-3-4-7-19(17)15-27-25(32)20-8-5-13-29(16-20)23-11-12-24(31)30(28-23)21-10-9-18(2)22(26)14-21/h3-4,6-7,9-12,14,20H,5,8,13,15-16H2,1-2H3,(H,27,32)/t20-/m0/s1
InChIKeyVFWAAMFIUIGIDD-FQEVSTJZSA-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

(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
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
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-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
(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-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
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 (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (CID 95069668) is (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)ccc2=O)cc1Cl.
What is the InChIKey of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VFWAAMFIUIGIDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-17-6-3-4-7-19(17)15-27-25(32)20-8-5-13-29(16-20)23-11-12-24(31)30(28-23)21-10-9-18(2)22(26)14-21/h3-4,6-7,9-12,14,20H,5,8,13,15-16H2,1-2H3,(H,27,32)/t20-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-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 (3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95069668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).