1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea

C26H27ClF3N3O — CID 4597621

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4597621) has the molecular formula C26H27ClF3N3O and a molecular weight of 489.97 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 4597621
• Molecular Formula: C26H27ClF3N3O
• Molecular Weight: 489.97 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccccc1C(F)(F)F)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
• InChI: InChI=1S/C26H27ClF3N3O/c27-23-14-6-4-9-19(23)17-32-16-8-12-21(32)18-33(20-10-2-1-3-11-20)25(34)31-24-15-7-5-13-22(24)26(28,29)30/h4-9,12-16,20H,1-3,10-11,17-18H2,(H,31,34)
• InChIKey: YOKGYUNPBRAUFJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.97
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea (CID 4597621) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1.

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

The InChIKey is YOKGYUNPBRAUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O/c27-23-14-6-4-9-19(23)17-32-16-8-12-21(32)18-33(20-10-2-1-3-11-20)25(34)31-24-15-7-5-13-22(24)26(28,29)30/h4-9,12-16,20H,1-3,10-11,17-18H2,(H,31,34).

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 489.97 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4597621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).