1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H28F3N5O2 — CID 175042096

About 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 175042096) has the molecular formula C32H28F3N5O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 175042096
• Molecular Formula: C32H28F3N5O2
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: Cc1cccc(-c2ccccc2)c1NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H28F3N5O2/c1-22-7-5-11-28(24-9-3-2-4-10-24)29(22)38-31(41)36-20-6-8-23-12-14-25(15-13-23)30-37-21-40(39-30)26-16-18-27(19-17-26)42-32(33,34)35/h2-5,7,9-19,21H,6,8,20H2,1H3,(H2,36,38,41)
• InChIKey: ZIEXSLJMXVGFTM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
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-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 175042096) is 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1cccc(-c2ccccc2)c1NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is ZIEXSLJMXVGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2/c1-22-7-5-11-28(24-9-3-2-4-10-24)29(22)38-31(41)36-20-6-8-23-12-14-25(15-13-23)30-37-21-40(39-30)26-16-18-27(19-17-26)42-32(33,34)35/h2-5,7,9-19,21H,6,8,20H2,1H3,(H2,36,38,41).

What are the key properties of 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 571.60 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-6-phenylphenyl)-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 175042096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).