1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one

C28H38F2N4O5 — CID 167457035

About 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one

1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one (PubChem CID 167457035) has the molecular formula C28H38F2N4O5 and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one
• PubChem CID: 167457035
• Molecular Formula: C28H38F2N4O5
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.28
• IUPAC Name: 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one
• SMILES: CC.COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCCCC2)c(OC(F)F)n1.O=c1cco[nH]1
• InChI: InChI=1S/C23H29F2N3O3.C3H3NO2.C2H6/c1-15(2)17-11-7-8-12-19(17)28(16-9-5-4-6-10-16)23(29)26-18-13-14-20(30-3)27-21(18)31-22(24)25;5-3-1-2-6-4-3;1-2/h7-8,11-16,22H,4-6,9-10H2,1-3H3,(H,26,29);1-2H,(H,4,5);1-2H3
• InChIKey: GLLDKLRYGJWJRA-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one?

The IUPAC name of 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one (CID 167457035) is 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one.

What is the SMILES notation for 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one?

The canonical SMILES for 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one is CC.COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCCCC2)c(OC(F)F)n1.O=c1cco[nH]1.

What is the InChIKey of 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one?

The InChIKey is GLLDKLRYGJWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O3.C3H3NO2.C2H6/c1-15(2)17-11-7-8-12-19(17)28(16-9-5-4-6-10-16)23(29)26-18-13-14-20(30-3)27-21(18)31-22(24)25;5-3-1-2-6-4-3;1-2/h7-8,11-16,22H,4-6,9-10H2,1-3H3,(H,26,29);1-2H,(H,4,5);1-2H3.

What are the key properties of 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one?

1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one has a molecular weight of 548.63 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;ethane;1,2-oxazol-3-one is sourced from PubChem (CID 167457035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).