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

C32H36F2N8O4 — CID 118979213

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

2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979213) has the molecular formula C32H36F2N8O4 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979213
• Molecular Formula: C32H36F2N8O4
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.28
• IUPAC Name: 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CCO)CC4(F)F)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C32H36F2N8O4/c1-21-16-40(26-17-45-18-26)11-12-42(21)25-5-3-24(4-6-25)38-31-37-20-36-30(39-31)22-2-7-27(23(14-22)15-35)46-28-8-10-41(19-32(28,33)34)29(44)9-13-43/h2-7,14,20-21,26,28,43H,8-13,16-19H2,1H3,(H,36,37,38,39)
• InChIKey: ZYIWBKBHSZCDAY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979213) is 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CCO)CC4(F)F)c(C#N)c3)n2)cc1.

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

The InChIKey is ZYIWBKBHSZCDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O4/c1-21-16-40(26-17-45-18-26)11-12-42(21)25-5-3-24(4-6-25)38-31-37-20-36-30(39-31)22-2-7-27(23(14-22)15-35)46-28-8-10-41(19-32(28,33)34)29(44)9-13-43/h2-7,14,20-21,26,28,43H,8-13,16-19H2,1H3,(H,36,37,38,39).

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

2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 634.69 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).