3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane

C27H38F2N4O3 — CID 167456973

About 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane

3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane (PubChem CID 167456973) has the molecular formula C27H38F2N4O3 and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane
• PubChem CID: 167456973
• Molecular Formula: C27H38F2N4O3
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.29
• IUPAC Name: 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane
• SMILES: C.Cc1cc(OC(F)F)c(NC(=O)N(c2ccccc2C(C)C)C2CCN(C3(C)COC3)CC2)cn1
• InChI: InChI=1S/C26H34F2N4O3.CH4/c1-17(2)20-7-5-6-8-22(20)32(19-9-11-31(12-10-19)26(4)15-34-16-26)25(33)30-21-14-29-18(3)13-23(21)35-24(27)28;/h5-8,13-14,17,19,24H,9-12,15-16H2,1-4H3,(H,30,33);1H4
• InChIKey: SMCCPWINGBWATK-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane (CID 167456973) is 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane.

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

The canonical SMILES for 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane is C.Cc1cc(OC(F)F)c(NC(=O)N(c2ccccc2C(C)C)C2CCN(C3(C)COC3)CC2)cn1.

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

The InChIKey is SMCCPWINGBWATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O3.CH4/c1-17(2)20-7-5-6-8-22(20)32(19-9-11-31(12-10-19)26(4)15-34-16-26)25(33)30-21-14-29-18(3)13-23(21)35-24(27)28;/h5-8,13-14,17,19,24H,9-12,15-16H2,1-4H3,(H,30,33);1H4.

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

3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane has a molecular weight of 504.62 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane is sourced from PubChem (CID 167456973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).