2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H34F2N8O4 — CID 121247076

About 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247076) has the molecular formula C31H34F2N8O4 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121247076
• Molecular Formula: C31H34F2N8O4
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.27
• IUPAC Name: 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H]1CN(C(=O)CO)CC(F)(F)[C@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
• InChI: InChI=1S/C31H34F2N8O4/c1-20-14-41(27(43)15-42)18-31(32,33)28(20)45-26-7-2-21(12-22(26)13-34)29-35-19-36-30(38-29)37-23-3-5-24(6-4-23)39-8-10-40(11-9-39)25-16-44-17-25/h2-7,12,19-20,25,28,42H,8-11,14-18H2,1H3,(H,35,36,37,38)/t20-,28-/m0/s1
• InChIKey: AUBYDIOIZLCJCZ-MMTVBGGISA-N
• XLogP: 2.53
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247076) is 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H]1CN(C(=O)CO)CC(F)(F)[C@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.

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

The InChIKey is AUBYDIOIZLCJCZ-MMTVBGGISA-N. The full InChI is InChI=1S/C31H34F2N8O4/c1-20-14-41(27(43)15-42)18-31(32,33)28(20)45-26-7-2-21(12-22(26)13-34)29-35-19-36-30(38-29)37-23-3-5-24(6-4-23)39-8-10-40(11-9-39)25-16-44-17-25/h2-7,12,19-20,25,28,42H,8-11,14-18H2,1H3,(H,35,36,37,38)/t20-,28-/m0/s1.

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

2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 620.66 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).