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

C32H37ClN2O5 — CID 6686588

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

N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6686588) has the molecular formula C32H37ClN2O5 and a molecular weight of 565.11 g/mol. Its IUPAC name is N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6686588
• Molecular Formula: C32H37ClN2O5
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)c1
• InChI: InChI=1S/C32H37ClN2O5/c1-21-29(19-35-16-14-32(38,15-17-35)26-10-12-27(33)13-11-26)39-31(25-4-3-5-28(18-25)34-22(2)37)40-30(21)24-8-6-23(20-36)7-9-24/h3-13,18,21,29-31,36,38H,14-17,19-20H2,1-2H3,(H,34,37)/t21-,29+,30?,31+/m0/s1
• InChIKey: VZTHKSWFWKWSHV-YDAVIXOYSA-N
• XLogP: 5.57
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6686588) is N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)c1.

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

The InChIKey is VZTHKSWFWKWSHV-YDAVIXOYSA-N. The full InChI is InChI=1S/C32H37ClN2O5/c1-21-29(19-35-16-14-32(38,15-17-35)26-10-12-27(33)13-11-26)39-31(25-4-3-5-28(18-25)34-22(2)37)40-30(21)24-8-6-23(20-36)7-9-24/h3-13,18,21,29-31,36,38H,14-17,19-20H2,1-2H3,(H,34,37)/t21-,29+,30?,31+/m0/s1.

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

N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 565.11 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6686588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).