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

C42H42ClN3O6 — CID 6697869

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

1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6697869) has the molecular formula C42H42ClN3O6 and a molecular weight of 720.27 g/mol. Its IUPAC name is 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6697869
• Molecular Formula: C42H42ClN3O6
• Molecular Weight: 720.27 g/mol
• Exact Mass: 719.28
• IUPAC Name: 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc([C@@H]2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C42H42ClN3O6/c43-33-15-13-32(14-16-33)42(49)21-23-46(24-22-42)27-38-26-39(30-11-9-29(28-47)10-12-30)52-40(51-38)31-5-4-6-35(25-31)45-41(48)44-34-17-19-37(20-18-34)50-36-7-2-1-3-8-36/h1-20,25,38-40,47,49H,21-24,26-28H2,(H2,44,45,48)/t38-,39+,40+/m0/s1
• InChIKey: WMPOSWCKNMZQQW-KQIHHXPCSA-N
• XLogP: 8.80
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.27
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 6697869) is 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)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-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is WMPOSWCKNMZQQW-KQIHHXPCSA-N. The full InChI is InChI=1S/C42H42ClN3O6/c43-33-15-13-32(14-16-33)42(49)21-23-46(24-22-42)27-38-26-39(30-11-9-29(28-47)10-12-30)52-40(51-38)31-5-4-6-35(25-31)45-41(48)44-34-17-19-37(20-18-34)50-36-7-2-1-3-8-36/h1-20,25,38-40,47,49H,21-24,26-28H2,(H2,44,45,48)/t38-,39+,40+/m0/s1.

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

1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 720.27 g/mol, XLogP of 8.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6697869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).