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

C26H27F4N3O — CID 4001174

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

1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4001174) has the molecular formula C26H27F4N3O and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 4001174
• Molecular Formula: C26H27F4N3O
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.21
• IUPAC Name: 1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• SMILES: O=C(Nc1ccccc1F)N(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C1CCCCC1
• InChI: InChI=1S/C26H27F4N3O/c27-23-13-4-5-14-24(23)31-25(34)33(21-10-2-1-3-11-21)18-22-12-7-15-32(22)17-19-8-6-9-20(16-19)26(28,29)30/h4-9,12-16,21H,1-3,10-11,17-18H2,(H,31,34)
• InChIKey: DZUBSOKCUTVYLP-UHFFFAOYSA-N
• XLogP: 7.06
• 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	473.51
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 4001174) is 1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is O=C(Nc1ccccc1F)N(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C1CCCCC1.

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

The InChIKey is DZUBSOKCUTVYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O/c27-23-13-4-5-14-24(23)31-25(34)33(21-10-2-1-3-11-21)18-22-12-7-15-32(22)17-19-8-6-9-20(16-19)26(28,29)30/h4-9,12-16,21H,1-3,10-11,17-18H2,(H,31,34).

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

1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 473.51 g/mol, XLogP of 7.06, 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-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4001174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).