N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide

C22H18BrF3N4O2 — CID 94836949

IUPACN-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18BrF3N4O2/c1-13-11-15(14(2)30(13)19-6-4-3-5-18(19)22(24,25)26)12-27-29-21(32)20(31)28-17-9-7-16(23)8-10-17/h3-12H,1-2H3,(H,28,31)(H,29,32)/b27-12-
InChIKeyMGXWIFBHDDYZAH-PPDIBHTLSA-N
MW507.31 g/mol
LogP4.96
Rot. Bonds4

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

N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide (PubChem CID 94836949) has the molecular formula C22H18BrF3N4O2 and a molecular weight of 507.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
PubChem CID94836949
Molecular FormulaC22H18BrF3N4O2
Molecular Weight507.31 g/mol
Exact Mass506.06
IUPAC NameN-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18BrF3N4O2/c1-13-11-15(14(2)30(13)19-6-4-3-5-18(19)22(24,25)26)12-27-29-21(32)20(31)28-17-9-7-16(23)8-10-17/h3-12H,1-2H3,(H,28,31)(H,29,32)/b27-12-
InChIKeyMGXWIFBHDDYZAH-PPDIBHTLSA-N
XLogP4.96
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94837077
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442
ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 3729317
N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94836882
N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94837120
N-(4-bromophenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836943
N-(4-bromophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 5154206
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836783
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99655181

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide (CID 94836949) is N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is MGXWIFBHDDYZAH-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H18BrF3N4O2/c1-13-11-15(14(2)30(13)19-6-4-3-5-18(19)22(24,25)26)12-27-29-21(32)20(31)28-17-9-7-16(23)8-10-17/h3-12H,1-2H3,(H,28,31)(H,29,32)/b27-12-.
What are the key properties of N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 507.31 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 94836949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).