3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile

C32H32N6O3 — CID 166544478

About 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile

3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile (PubChem CID 166544478) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile
• PubChem CID: 166544478
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile
• SMILES: CC(=O)N1CCN(Cc2nc(OCc3cccc(C#N)c3)nc(OCc3cccc(-c4ccccc4)c3C)n2)CC1
• InChI: InChI=1S/C32H32N6O3/c1-23-28(12-7-13-29(23)27-10-4-3-5-11-27)22-41-32-35-30(20-37-14-16-38(17-15-37)24(2)39)34-31(36-32)40-21-26-9-6-8-25(18-26)19-33/h3-13,18H,14-17,20-22H2,1-2H3
• InChIKey: VVVFMLFSKCJSRI-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 104.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile?

The IUPAC name of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile (CID 166544478) is 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile?

The canonical SMILES for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile is CC(=O)N1CCN(Cc2nc(OCc3cccc(C#N)c3)nc(OCc3cccc(-c4ccccc4)c3C)n2)CC1.

What is the InChIKey of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile?

The InChIKey is VVVFMLFSKCJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-23-28(12-7-13-29(23)27-10-4-3-5-11-27)22-41-32-35-30(20-37-14-16-38(17-15-37)24(2)39)34-31(36-32)40-21-26-9-6-8-25(18-26)19-33/h3-13,18H,14-17,20-22H2,1-2H3.

What are the key properties of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile?

3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile has a molecular weight of 548.65 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 166544478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).