1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

C28H32F3N3O — CID 3898974

About 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3898974) has the molecular formula C28H32F3N3O and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 3898974
• Molecular Formula: C28H32F3N3O
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.25
• IUPAC Name: 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• SMILES: Cc1cccc(C)c1NC(=O)N(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C1CCCCC1
• InChI: InChI=1S/C28H32F3N3O/c1-20-9-6-10-21(2)26(20)32-27(35)34(24-13-4-3-5-14-24)19-25-15-8-16-33(25)18-22-11-7-12-23(17-22)28(29,30)31/h6-12,15-17,24H,3-5,13-14,18-19H2,1-2H3,(H,32,35)
• InChIKey: IZWHZBADVOWUBA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

The IUPAC name of 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 3898974) is 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

What is the SMILES notation for 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

The canonical SMILES for 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is Cc1cccc(C)c1NC(=O)N(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

The InChIKey is IZWHZBADVOWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O/c1-20-9-6-10-21(2)26(20)32-27(35)34(24-13-4-3-5-14-24)19-25-15-8-16-33(25)18-22-11-7-12-23(17-22)28(29,30)31/h6-12,15-17,24H,3-5,13-14,18-19H2,1-2H3,(H,32,35).

What are the key properties of 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 483.58 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3898974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).