1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea

C22H24ClF3N4O3 — CID 167181119

About 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea

1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea (PubChem CID 167181119) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
• PubChem CID: 167181119
• Molecular Formula: C22H24ClF3N4O3
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.15
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
• SMILES: CC1NCC(NC(=O)Nc2ccc(Cl)cc2)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1
• InChI: InChI=1S/C22H24ClF3N4O3/c1-13-27-12-17(30-20(31)29-15-8-6-14(23)7-9-15)19(28-13)33-18-5-3-2-4-16(18)21(10-11-32-21)22(24,25)26/h2-9,13,17,19,27-28H,10-12H2,1H3,(H2,29,30,31)
• InChIKey: OCNZSJXUWGASLN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 83.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea (CID 167181119) is 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea is CC1NCC(NC(=O)Nc2ccc(Cl)cc2)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?

The InChIKey is OCNZSJXUWGASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-13-27-12-17(30-20(31)29-15-8-6-14(23)7-9-15)19(28-13)33-18-5-3-2-4-16(18)21(10-11-32-21)22(24,25)26/h2-9,13,17,19,27-28H,10-12H2,1H3,(H2,29,30,31).

What are the key properties of 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?

1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea has a molecular weight of 484.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea is sourced from PubChem (CID 167181119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).