4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C31H41N5O4 — CID 155206091

About 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 155206091) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 155206091
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• SMILES: CC(=O)N1CCC(CN2CCC(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)CC1
• InChI: InChI=1S/C31H41N5O4/c1-20(2)26-17-27(29(39)18-28(26)38)30-32-33-31(40)36(30)25-6-4-22(5-7-25)16-23-8-12-34(13-9-23)19-24-10-14-35(15-11-24)21(3)37/h4-7,17-18,20,23-24,38-39H,8-16,19H2,1-3H3,(H,33,40)
• InChIKey: YSEFZTFHWCXYSH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 155206091) is 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is CC(=O)N1CCC(CN2CCC(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)CC1.

What is the InChIKey of 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The InChIKey is YSEFZTFHWCXYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-20(2)26-17-27(29(39)18-28(26)38)30-32-33-31(40)36(30)25-6-4-22(5-7-25)16-23-8-12-34(13-9-23)19-24-10-14-35(15-11-24)21(3)37/h4-7,17-18,20,23-24,38-39H,8-16,19H2,1-3H3,(H,33,40).

What are the key properties of 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 547.70 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 155206091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).