3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane

C22H29F2N3O3 — CID 167456530

About 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane

3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane (PubChem CID 167456530) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane
• PubChem CID: 167456530
• Molecular Formula: C22H29F2N3O3
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.22
• IUPAC Name: 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane
• SMILES: CC.Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2COC2)c(OC(F)F)n1
• InChI: InChI=1S/C20H23F2N3O3.C2H6/c1-12(2)15-6-4-5-7-17(15)25(14-10-27-11-14)20(26)24-16-9-8-13(3)23-18(16)28-19(21)22;1-2/h4-9,12,14,19H,10-11H2,1-3H3,(H,24,26);1-2H3
• InChIKey: LMLPUFGHFXBWDE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane (CID 167456530) is 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane.

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

The canonical SMILES for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane is CC.Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2COC2)c(OC(F)F)n1.

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

The InChIKey is LMLPUFGHFXBWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3.C2H6/c1-12(2)15-6-4-5-7-17(15)25(14-10-27-11-14)20(26)24-16-9-8-13(3)23-18(16)28-19(21)22;1-2/h4-9,12,14,19H,10-11H2,1-3H3,(H,24,26);1-2H3.

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

3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane has a molecular weight of 421.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane is sourced from PubChem (CID 167456530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).