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

C25H28N4O — CID 93055860

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

(3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 93055860) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 93055860
• Molecular Formula: C25H28N4O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)nn2)cc1
• InChI: InChI=1S/C25H28N4O/c1-18-9-11-20(12-10-18)23-13-14-24(28-27-23)29-15-5-8-22(17-29)25(30)26-16-21-7-4-3-6-19(21)2/h3-4,6-7,9-14,22H,5,8,15-17H2,1-2H3,(H,26,30)/t22-/m0/s1
• InChIKey: YIIYNWQFXOODLQ-QFIPXVFZSA-N
• XLogP: 4.29
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 93055860) is (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)nn2)cc1.

What is the InChIKey of (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is YIIYNWQFXOODLQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-9-11-20(12-10-18)23-13-14-24(28-27-23)29-15-5-8-22(17-29)25(30)26-16-21-7-4-3-6-19(21)2/h3-4,6-7,9-14,22H,5,8,15-17H2,1-2H3,(H,26,30)/t22-/m0/s1.

What are the key properties of (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93055860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).