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

C43H44ClN3O6 — CID 3647770

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

1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 3647770) has the molecular formula C43H44ClN3O6 and a molecular weight of 734.29 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 3647770
• Molecular Formula: C43H44ClN3O6
• Molecular Weight: 734.29 g/mol
• Exact Mass: 733.29
• IUPAC Name: 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: CC1C(CN2CCC(O)(c3ccc(Cl)cc3)CC2)OC(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C43H44ClN3O6/c1-29-39(27-47-25-23-43(50,24-26-47)33-13-15-34(44)16-14-33)52-41(53-40(29)31-9-7-30(28-48)8-10-31)32-11-17-35(18-12-32)45-42(49)46-36-19-21-38(22-20-36)51-37-5-3-2-4-6-37/h2-22,29,39-41,48,50H,23-28H2,1H3,(H2,45,46,49)
• InChIKey: JZHKXTWFBPGLAZ-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.29
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 3647770) is 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is CC1C(CN2CCC(O)(c3ccc(Cl)cc3)CC2)OC(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is JZHKXTWFBPGLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN3O6/c1-29-39(27-47-25-23-43(50,24-26-47)33-13-15-34(44)16-14-33)52-41(53-40(29)31-9-7-30(28-48)8-10-31)32-11-17-35(18-12-32)45-42(49)46-36-19-21-38(22-20-36)51-37-5-3-2-4-6-37/h2-22,29,39-41,48,50H,23-28H2,1H3,(H2,45,46,49).

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

1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 734.29 g/mol, XLogP of 9.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 3647770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).