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

C37H40ClN3O5 — CID 6697871

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

1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6697871) has the molecular formula C37H40ClN3O5 and a molecular weight of 642.20 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6697871
• Molecular Formula: C37H40ClN3O5
• Molecular Weight: 642.20 g/mol
• Exact Mass: 641.27
• IUPAC Name: 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(NCc1ccccc1)Nc1cccc([C@@H]2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C37H40ClN3O5/c38-31-15-13-30(14-16-31)37(44)17-19-41(20-18-37)24-33-22-34(28-11-9-27(25-42)10-12-28)46-35(45-33)29-7-4-8-32(21-29)40-36(43)39-23-26-5-2-1-3-6-26/h1-16,21,33-35,42,44H,17-20,22-25H2,(H2,39,40,43)/t33-,34+,35+/m0/s1
• InChIKey: WBVQMMLTIMCPQF-BMPTZRATSA-N
• XLogP: 6.68
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6697871) is 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(NCc1ccccc1)Nc1cccc([C@@H]2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is WBVQMMLTIMCPQF-BMPTZRATSA-N. The full InChI is InChI=1S/C37H40ClN3O5/c38-31-15-13-30(14-16-31)37(44)17-19-41(20-18-37)24-33-22-34(28-11-9-27(25-42)10-12-28)46-35(45-33)29-7-4-8-32(21-29)40-36(43)39-23-26-5-2-1-3-6-26/h1-16,21,33-35,42,44H,17-20,22-25H2,(H2,39,40,43)/t33-,34+,35+/m0/s1.

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

1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 642.20 g/mol, XLogP of 6.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6697871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).