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

C42H48ClN3O7 — CID 6679062

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

N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide (PubChem CID 6679062) has the molecular formula C42H48ClN3O7 and a molecular weight of 742.31 g/mol. Its IUPAC name is N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
• PubChem CID: 6679062
• Molecular Formula: C42H48ClN3O7
• Molecular Weight: 742.31 g/mol
• Exact Mass: 741.32
• IUPAC Name: N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
• SMILES: O=C(CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C42H48ClN3O7/c43-36-18-16-35(17-19-36)42(50)20-22-46(23-21-42)27-37-25-38(32-10-8-29(28-47)9-11-32)53-41(52-37)33-14-12-31(13-15-33)34-5-3-4-30(24-34)26-44-39(48)6-1-2-7-40(49)45-51/h3-5,8-19,24,37-38,41,47,50-51H,1-2,6-7,20-23,25-28H2,(H,44,48)(H,45,49)/t37-,38+,41+/m0/s1
• InChIKey: SSBCFAVYDWTPSC-XELUODRTSA-N
• XLogP: 6.71
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.31
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide (CID 6679062) is N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide.

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

The canonical SMILES for N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO.

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

The InChIKey is SSBCFAVYDWTPSC-XELUODRTSA-N. The full InChI is InChI=1S/C42H48ClN3O7/c43-36-18-16-35(17-19-36)42(50)20-22-46(23-21-42)27-37-25-38(32-10-8-29(28-47)9-11-32)53-41(52-37)33-14-12-31(13-15-33)34-5-3-4-30(24-34)26-44-39(48)6-1-2-7-40(49)45-51/h3-5,8-19,24,37-38,41,47,50-51H,1-2,6-7,20-23,25-28H2,(H,44,48)(H,45,49)/t37-,38+,41+/m0/s1.

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

N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide has a molecular weight of 742.31 g/mol, XLogP of 6.71, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 6679062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).