N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide

C38H41ClN2O5 — CID 4102852

About N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide

N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 4102852) has the molecular formula C38H41ClN2O5 and a molecular weight of 641.21 g/mol. Its IUPAC name is N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 4102852
• Molecular Formula: C38H41ClN2O5
• Molecular Weight: 641.21 g/mol
• Exact Mass: 640.27
• IUPAC Name: N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: CC1C(CN2CCC(O)(c3ccc(Cl)cc3)CC2)OC(c2ccc(CNC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C38H41ClN2O5/c1-26-34(24-41-21-19-38(44,20-22-41)32-15-17-33(39)18-16-32)45-37(46-35(26)29-11-9-28(25-42)10-12-29)31-13-7-27(8-14-31)23-40-36(43)30-5-3-2-4-6-30/h2-18,26,34-35,37,42,44H,19-25H2,1H3,(H,40,43)
• InChIKey: KGNKYJVGHWPYIQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.21
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The IUPAC name of N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 4102852) is N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

What is the SMILES notation for N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The canonical SMILES for N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide is CC1C(CN2CCC(O)(c3ccc(Cl)cc3)CC2)OC(c2ccc(CNC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The InChIKey is KGNKYJVGHWPYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN2O5/c1-26-34(24-41-21-19-38(44,20-22-41)32-15-17-33(39)18-16-32)45-37(46-35(26)29-11-9-28(25-42)10-12-29)31-13-7-27(8-14-31)23-40-36(43)30-5-3-2-4-6-30/h2-18,26,34-35,37,42,44H,19-25H2,1H3,(H,40,43).

What are the key properties of N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 641.21 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 4102852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).