3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea

C24H31F2N3O3 — CID 167457161

About 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea

3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 167457161) has the molecular formula C24H31F2N3O3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
• PubChem CID: 167457161
• Molecular Formula: C24H31F2N3O3
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.23
• IUPAC Name: 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
• SMILES: COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(C)CC2)c(OC(F)F)n1
• InChI: InChI=1S/C24H31F2N3O3/c1-15(2)18-7-5-6-8-20(18)29(17-11-9-16(3)10-12-17)24(30)27-19-13-14-21(31-4)28-22(19)32-23(25)26/h5-8,13-17,23H,9-12H2,1-4H3,(H,27,30)
• InChIKey: GIJDSNVXSVMIBC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea (CID 167457161) is 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea.

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

The canonical SMILES for 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea is COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(C)CC2)c(OC(F)F)n1.

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

The InChIKey is GIJDSNVXSVMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O3/c1-15(2)18-7-5-6-8-20(18)29(17-11-9-16(3)10-12-17)24(30)27-19-13-14-21(31-4)28-22(19)32-23(25)26/h5-8,13-17,23H,9-12H2,1-4H3,(H,27,30).

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

3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 447.53 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167457161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).