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

C34H40ClN3O7 — CID 4536860

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

N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide (PubChem CID 4536860) has the molecular formula C34H40ClN3O7 and a molecular weight of 638.16 g/mol. Its IUPAC name is N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide
• PubChem CID: 4536860
• Molecular Formula: C34H40ClN3O7
• Molecular Weight: 638.16 g/mol
• Exact Mass: 637.26
• IUPAC Name: N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide
• SMILES: O=C(CCCC(=O)Nc1cccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)CC(c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C34H40ClN3O7/c35-27-13-11-26(12-14-27)34(42)15-17-38(18-16-34)21-29-20-30(24-9-7-23(22-39)8-10-24)45-33(44-29)25-3-1-4-28(19-25)36-31(40)5-2-6-32(41)37-43/h1,3-4,7-14,19,29-30,33,39,42-43H,2,5-6,15-18,20-22H2,(H,36,40)(H,37,41)
• InChIKey: FNIKPMHQYZQZDQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.16
LogP ≤ 5	4.98
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-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide (CID 4536860) is N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide.

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

The canonical SMILES for N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide is O=C(CCCC(=O)Nc1cccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)CC(c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is FNIKPMHQYZQZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O7/c35-27-13-11-26(12-14-27)34(42)15-17-38(18-16-34)21-29-20-30(24-9-7-23(22-39)8-10-24)45-33(44-29)25-3-1-4-28(19-25)36-31(40)5-2-6-32(41)37-43/h1,3-4,7-14,19,29-30,33,39,42-43H,2,5-6,15-18,20-22H2,(H,36,40)(H,37,41).

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

N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide has a molecular weight of 638.16 g/mol, XLogP of 4.98, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 4536860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).