1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea

C24H26F3N3O2 — CID 3894969

About 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 3894969) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 3894969
• Molecular Formula: C24H26F3N3O2
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COCCN(Cc1cccn1Cc1ccc(C)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H26F3N3O2/c1-18-5-7-19(8-6-18)16-29-13-3-4-22(29)17-30(14-15-32-2)23(31)28-21-11-9-20(10-12-21)24(25,26)27/h3-13H,14-17H2,1-2H3,(H,28,31)
• InChIKey: MNTNJVQYHXQIGW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 3894969) is 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea is COCCN(Cc1cccn1Cc1ccc(C)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is MNTNJVQYHXQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-18-5-7-19(8-6-18)16-29-13-3-4-22(29)17-30(14-15-32-2)23(31)28-21-11-9-20(10-12-21)24(25,26)27/h3-13H,14-17H2,1-2H3,(H,28,31).

What are the key properties of 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 445.49 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3894969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).