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

C23H24F3N3O — CID 3651212

IUPAC1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O/c1-2-27-22(30)29(15-18-8-4-3-5-9-18)17-21-12-7-13-28(21)16-19-10-6-11-20(14-19)23(24,25)26/h3-14H,2,15-17H2,1H3,(H,27,30)
InChIKeyQITVUEYVNSMZDB-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.29
Rot. Bonds7

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

1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3651212) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
PubChem CID3651212
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O/c1-2-27-22(30)29(15-18-8-4-3-5-9-18)17-21-12-7-13-28(21)16-19-10-6-11-20(14-19)23(24,25)26/h3-14H,2,15-17H2,1H3,(H,27,30)
InChIKeyQITVUEYVNSMZDB-UHFFFAOYSA-N
XLogP5.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-3-ethyl-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

N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 3455354
1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4212233
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3888000
N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4288129
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide
CID 3387480

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 3651212) is 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is CCNC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is QITVUEYVNSMZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-2-27-22(30)29(15-18-8-4-3-5-9-18)17-21-12-7-13-28(21)16-19-10-6-11-20(14-19)23(24,25)26/h3-14H,2,15-17H2,1H3,(H,27,30).
What are the key properties of 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 415.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3651212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).