2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile

C31H34FN7O4 — CID 121247025

About 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247025) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121247025
• Molecular Formula: C31H34FN7O4
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: COCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C31H34FN7O4/c1-20-13-24(4-5-25(20)21-7-10-38(19-40)11-8-21)36-31-35-18-34-30(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)29(41)17-42-2/h3-6,13-14,18-19,21,26,28H,7-12,16-17H2,1-2H3,(H,34,35,36,37)/t26-,28+/m1/s1
• InChIKey: ZTDINRKSUABPHP-IAPPQJPRSA-N
• XLogP: 3.76
• TPSA: 133.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247025) is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile is COCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is ZTDINRKSUABPHP-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-20-13-24(4-5-25(20)21-7-10-38(19-40)11-8-21)36-31-35-18-34-30(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)29(41)17-42-2/h3-6,13-14,18-19,21,26,28H,7-12,16-17H2,1-2H3,(H,34,35,36,37)/t26-,28+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 587.66 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).