3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea

C31H32FN5O4S — CID 67236517

About 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea

3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea (PubChem CID 67236517) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea
• PubChem CID: 67236517
• Molecular Formula: C31H32FN5O4S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.22
• IUPAC Name: 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea
• SMILES: Cc1ccc(N(C(=O)Nc2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(S(C)(=O)=O)cc4)nc3)CC2)cn1
• InChI: InChI=1S/C31H32FN5O4S/c1-22-6-8-27(20-33-22)37(31(38)35-25-5-3-4-24(32)18-25)26-14-16-36(17-15-26)21-23-7-13-30(34-19-23)41-28-9-11-29(12-10-28)42(2,39)40/h3-13,18-20,26H,14-17,21H2,1-2H3,(H,35,38)
• InChIKey: PGFVGZPPKTVCLB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea (CID 67236517) is 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea is Cc1ccc(N(C(=O)Nc2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(S(C)(=O)=O)cc4)nc3)CC2)cn1.

What is the InChIKey of 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea?

The InChIKey is PGFVGZPPKTVCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-22-6-8-27(20-33-22)37(31(38)35-25-5-3-4-24(32)18-25)26-14-16-36(17-15-26)21-23-7-13-30(34-19-23)41-28-9-11-29(12-10-28)42(2,39)40/h3-13,18-20,26H,14-17,21H2,1-2H3,(H,35,38).

What are the key properties of 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea?

3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea has a molecular weight of 589.69 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67236517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).