3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea

C23H30F2N4O4S — CID 171569522

About 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea

3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 171569522) has the molecular formula C23H30F2N4O4S and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
• PubChem CID: 171569522
• Molecular Formula: C23H30F2N4O4S
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.20
• IUPAC Name: 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
• SMILES: Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(S(C)(=O)=O)CC2)c(OC(F)F)n1
• InChI: InChI=1S/C23H30F2N4O4S/c1-15(2)18-7-5-6-8-20(18)29(17-11-13-28(14-12-17)34(4,31)32)23(30)27-19-10-9-16(3)26-21(19)33-22(24)25/h5-10,15,17,22H,11-14H2,1-4H3,(H,27,30)
• InChIKey: IBYUJZMCWKMEDQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea?

The IUPAC name of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea (CID 171569522) is 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea.

What is the SMILES notation for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea?

The canonical SMILES for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea is Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(S(C)(=O)=O)CC2)c(OC(F)F)n1.

What is the InChIKey of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea?

The InChIKey is IBYUJZMCWKMEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4S/c1-15(2)18-7-5-6-8-20(18)29(17-11-13-28(14-12-17)34(4,31)32)23(30)27-19-10-9-16(3)26-21(19)33-22(24)25/h5-10,15,17,22H,11-14H2,1-4H3,(H,27,30).

What are the key properties of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea?

3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 496.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 171569522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).