N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide

C41H46ClN3O7 — CID 4211337

About N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide

N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (PubChem CID 4211337) has the molecular formula C41H46ClN3O7 and a molecular weight of 728.29 g/mol. Its IUPAC name is N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• PubChem CID: 4211337
• Molecular Formula: C41H46ClN3O7
• Molecular Weight: 728.29 g/mol
• Exact Mass: 727.30
• IUPAC Name: N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• SMILES: O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCC(O)(c5ccc(Cl)cc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C41H46ClN3O7/c42-35-16-14-34(15-17-35)41(49)18-20-45(21-19-41)26-36-24-37(30-12-10-28(27-46)11-13-30)52-40(51-36)33-7-2-6-32(23-33)31-5-1-4-29(22-31)25-43-38(47)8-3-9-39(48)44-50/h1-2,4-7,10-17,22-23,36-37,40,46,49-50H,3,8-9,18-21,24-27H2,(H,43,47)(H,44,48)
• InChIKey: VUKPKQUIKNUKMV-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.29
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (CID 4211337) is N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

What is the SMILES notation for N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The canonical SMILES for N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCC(O)(c5ccc(Cl)cc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

What is the InChIKey of N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The InChIKey is VUKPKQUIKNUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN3O7/c42-35-16-14-34(15-17-35)41(49)18-20-45(21-19-41)26-36-24-37(30-12-10-28(27-46)11-13-30)52-40(51-36)33-7-2-6-32(23-33)31-5-1-4-29(22-31)25-43-38(47)8-3-9-39(48)44-50/h1-2,4-7,10-17,22-23,36-37,40,46,49-50H,3,8-9,18-21,24-27H2,(H,43,47)(H,44,48).

What are the key properties of N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide has a molecular weight of 728.29 g/mol, XLogP of 6.32, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 4211337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).