1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

C22H25F3N4O3 — CID 11385397

About 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (PubChem CID 11385397) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
• PubChem CID: 11385397
• Molecular Formula: C22H25F3N4O3
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.19
• IUPAC Name: 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
• SMILES: CCCc1c(OCCCN(C)C(=O)Nc2ccc(C)cn2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C22H25F3N4O3/c1-4-6-15-17(9-8-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-10-7-14(2)13-26-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30)
• InChIKey: KYOJCVHZLSWWNY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?

The IUPAC name of 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (CID 11385397) is 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

What is the SMILES notation for 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?

The canonical SMILES for 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is CCCc1c(OCCCN(C)C(=O)Nc2ccc(C)cn2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?

The InChIKey is KYOJCVHZLSWWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-4-6-15-17(9-8-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-10-7-14(2)13-26-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30).

What are the key properties of 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?

1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea has a molecular weight of 450.46 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is sourced from PubChem (CID 11385397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).