1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

C29H28F3N3O2 — CID 4212233

IUPAC1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCCOc1ccc(NC(=O)N(Cc2ccccc2)Cc2cccn2Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H28F3N3O2/c1-2-37-27-15-13-25(14-16-27)33-28(36)35(19-22-8-4-3-5-9-22)21-26-12-7-17-34(26)20-23-10-6-11-24(18-23)29(30,31)32/h3-18H,2,19-21H2,1H3,(H,33,36)
InChIKeyJZOWBNFXAYTBAH-UHFFFAOYSA-N
MW507.56 g/mol
LogP7.19
Rot. Bonds9

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

1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4212233) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
PubChem CID4212233
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCCOc1ccc(NC(=O)N(Cc2ccccc2)Cc2cccn2Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H28F3N3O2/c1-2-37-27-15-13-25(14-16-27)33-28(36)35(19-22-8-4-3-5-9-22)21-26-12-7-17-34(26)20-23-10-6-11-24(18-23)29(30,31)32/h3-18H,2,19-21H2,1H3,(H,33,36)
InChIKeyJZOWBNFXAYTBAH-UHFFFAOYSA-N
XLogP7.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3651212
3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4202857
3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4299348
N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 3455354
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-(3-methoxypropyl)-2-phenoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 3295927
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619
N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4288129

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 4212233) is 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is CCOc1ccc(NC(=O)N(Cc2ccccc2)Cc2cccn2Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is JZOWBNFXAYTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-2-37-27-15-13-25(14-16-27)33-28(36)35(19-22-8-4-3-5-9-22)21-26-12-7-17-34(26)20-23-10-6-11-24(18-23)29(30,31)32/h3-18H,2,19-21H2,1H3,(H,33,36).
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 507.56 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4212233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).