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

C25H28F3N3O2 — CID 4004296

IUPAC3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C25H28F3N3O2/c1-18-9-10-23(19(2)14-18)29-24(32)31(12-13-33-3)17-22-8-5-11-30(22)16-20-6-4-7-21(15-20)25(26,27)28/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,32)
InChIKeyOKQMZPFHWZEBRA-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.85
Rot. Bonds8

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

3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4004296) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
PubChem CID4004296
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C25H28F3N3O2/c1-18-9-10-23(19(2)14-18)29-24(32)31(12-13-33-3)17-22-8-5-11-30(22)16-20-6-4-7-21(15-20)25(26,27)28/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,32)
InChIKeyOKQMZPFHWZEBRA-UHFFFAOYSA-N
XLogP5.85
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea with MolForge

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619
1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3894969
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 3302735
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 4242402
1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3888000

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 4004296) is 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is OKQMZPFHWZEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-18-9-10-23(19(2)14-18)29-24(32)31(12-13-33-3)17-22-8-5-11-30(22)16-20-6-4-7-21(15-20)25(26,27)28/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,32).
What are the key properties of 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 459.51 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4004296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).