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

C31H34F2N8O4 — CID 118979526

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

2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979526) has the molecular formula C31H34F2N8O4 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-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)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979526
• Molecular Formula: C31H34F2N8O4
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.27
• IUPAC Name: 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CCO)CC1(F)F
• InChI: InChI=1S/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/m0/s1
• InChIKey: WIMFNFKGCVHWNT-MHZLTWQESA-N
• XLogP: 2.67
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	2.67
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)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-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)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979526) is 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-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)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-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)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CCO)CC1(F)F.

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

The InChIKey is WIMFNFKGCVHWNT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34F2N8O4/c32-31(33)19-41(28(43)8-14-42)9-7-27(31)45-26-6-1-21(15-22(26)16-34)29-35-20-36-30(38-29)37-23-2-4-24(5-3-23)39-10-12-40(13-11-39)25-17-44-18-25/h1-6,15,20,25,27,42H,7-14,17-19H2,(H,35,36,37,38)/t27-/m0/s1.

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

2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-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 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-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 118979526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).