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

C29H29F2N7O4 — CID 139353656

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

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353656) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-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-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 139353656
• Molecular Formula: C29H29F2N7O4
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(/C=C/O)C5)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C29H29F2N7O4/c1-19(40)38-10-8-26(29(30,31)17-38)42-25-7-2-20(14-21(25)15-32)27-33-18-34-28(36-27)35-22-3-5-23(6-4-22)37-11-13-41-24(16-37)9-12-39/h2-7,9,12,14,18,24,26,39H,8,10-11,13,16-17H2,1H3,(H,33,34,35,36)/b12-9+/t24?,26-/m0/s1
• InChIKey: LLCXFUAZYBXLAO-JONWXKESSA-N
• XLogP: 4.07
• TPSA: 136.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-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-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139353656) is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-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-[2-[(E)-2-hydroxyethenyl]morpholin-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-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(/C=C/O)C5)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-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LLCXFUAZYBXLAO-JONWXKESSA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-19(40)38-10-8-26(29(30,31)17-38)42-25-7-2-20(14-21(25)15-32)27-33-18-34-28(36-27)35-22-3-5-23(6-4-22)37-11-13-41-24(16-37)9-12-39/h2-7,9,12,14,18,24,26,39H,8,10-11,13,16-17H2,1H3,(H,33,34,35,36)/b12-9+/t24?,26-/m0/s1.

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

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 577.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[2-[(E)-2-hydroxyethenyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139353656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).