2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C24H24F3N3O — CID 133170939

IUPAC2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)c1
InChIInChI=1S/C24H24F3N3O/c1-15-8-9-19(16(2)10-15)12-23(31)29-28-14-20-11-17(3)30(18(20)4)22-7-5-6-21(13-22)24(25,26)27/h5-11,13-14H,12H2,1-4H3,(H,29,31)/b28-14+
InChIKeyCIQWWPFMYZYNKV-CCVNUDIWSA-N
MW427.47 g/mol
LogP5.42
Rot. Bonds5

About 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 133170939) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
PubChem CID133170939
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)c1
InChIInChI=1S/C24H24F3N3O/c1-15-8-9-19(16(2)10-15)12-23(31)29-28-14-20-11-17(3)30(18(20)4)22-7-5-6-21(13-22)24(25,26)27/h5-11,13-14H,12H2,1-4H3,(H,29,31)/b28-14+
InChIKeyCIQWWPFMYZYNKV-CCVNUDIWSA-N
XLogP5.42
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92657803
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901
N-[(Z)-[2,5-dimethyl-1-(4-methyl-2-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92658010
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169906
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 92850621
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 94845496
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126245670
2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126010798

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 133170939) is 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is CIQWWPFMYZYNKV-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-15-8-9-19(16(2)10-15)12-23(31)29-28-14-20-11-17(3)30(18(20)4)22-7-5-6-21(13-22)24(25,26)27/h5-11,13-14H,12H2,1-4H3,(H,29,31)/b28-14+.
What are the key properties of 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 427.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 133170939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).