2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C24H25F2N5OS — CID 122287850

About 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 122287850) has the molecular formula C24H25F2N5OS and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 122287850
• Molecular Formula: C24H25F2N5OS
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.17
• IUPAC Name: 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccccc3SC(F)F)cc2)n1
• InChI: InChI=1S/C24H25F2N5OS/c1-16-15-21(31-13-5-2-6-14-31)30-24(27-16)29-18-11-9-17(10-12-18)28-22(32)19-7-3-4-8-20(19)33-23(25)26/h3-4,7-12,15,23H,2,5-6,13-14H2,1H3,(H,28,32)(H,27,29,30)
• InChIKey: RHXRAHCDJLGEII-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 122287850) is 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccccc3SC(F)F)cc2)n1.

What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is RHXRAHCDJLGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5OS/c1-16-15-21(31-13-5-2-6-14-31)30-24(27-16)29-18-11-9-17(10-12-18)28-22(32)19-7-3-4-8-20(19)33-23(25)26/h3-4,7-12,15,23H,2,5-6,13-14H2,1H3,(H,28,32)(H,27,29,30).

What are the key properties of 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?

2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 469.56 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122287850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).