2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C29H31F2N7O2 — CID 118979018

About 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979018) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979018
• Molecular Formula: C29H31F2N7O2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5CCN(C)CC5)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C29H31F2N7O2/c1-19(39)38-14-11-26(29(30,31)17-38)40-25-8-5-22(15-23(25)16-32)27-33-18-34-28(36-27)35-24-6-3-20(4-7-24)21-9-12-37(2)13-10-21/h3-8,15,18,21,26H,9-14,17H2,1-2H3,(H,33,34,35,36)/t26-/m0/s1
• InChIKey: RYQFIFAMXTXXOR-SANMLTNESA-N
• XLogP: 4.60
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979018) is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5CCN(C)CC5)cc4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is RYQFIFAMXTXXOR-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-19(39)38-14-11-26(29(30,31)17-38)40-25-8-5-22(15-23(25)16-32)27-33-18-34-28(36-27)35-24-6-3-20(4-7-24)21-9-12-37(2)13-10-21/h3-8,15,18,21,26H,9-14,17H2,1-2H3,(H,33,34,35,36)/t26-/m0/s1.

What are the key properties of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 547.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).