N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C23H21F3N4O3 — CID 94836996

IUPACN'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C23H21F3N4O3/c1-14-11-16(15(2)30(14)19-7-9-20(33-3)10-8-19)13-27-29-22(32)21(31)28-18-6-4-5-17(12-18)23(24,25)26/h4-13H,1-3H3,(H,28,31)(H,29,32)/b27-13-
InChIKeyABYNBERMILEQAG-WKIKZPBSSA-N
MW458.44 g/mol
LogP4.21
Rot. Bonds5

About N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 94836996) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID94836996
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C23H21F3N4O3/c1-14-11-16(15(2)30(14)19-7-9-20(33-3)10-8-19)13-27-29-22(32)21(31)28-18-6-4-5-17(12-18)23(24,25)26/h4-13H,1-3H3,(H,28,31)(H,29,32)/b27-13-
InChIKeyABYNBERMILEQAG-WKIKZPBSSA-N
XLogP4.21
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836873
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
4-[3-[(Z)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240804
N-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 94836741
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
CID 6710855
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836814
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94837077
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 94836996) is N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is COc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is ABYNBERMILEQAG-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-14-11-16(15(2)30(14)19-7-9-20(33-3)10-8-19)13-27-29-22(32)21(31)28-18-6-4-5-17(12-18)23(24,25)26/h4-13H,1-3H3,(H,28,31)(H,29,32)/b27-13-.
What are the key properties of N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 458.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 94836996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).