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

C22H18ClF3N4O2 — CID 94836882

IUPACN-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O2/c1-13-11-15(14(2)30(13)19-10-6-3-7-16(19)22(24,25)26)12-27-29-21(32)20(31)28-18-9-5-4-8-17(18)23/h3-12H,1-2H3,(H,28,31)(H,29,32)/b27-12-
InChIKeyIIKFGAAHXJODQG-PPDIBHTLSA-N
MW462.86 g/mol
LogP4.86
Rot. Bonds4

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

N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide (PubChem CID 94836882) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
PubChem CID94836882
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC NameN-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O2/c1-13-11-15(14(2)30(13)19-10-6-3-7-16(19)22(24,25)26)12-27-29-21(32)20(31)28-18-9-5-4-8-17(18)23/h3-12H,1-2H3,(H,28,31)(H,29,32)/b27-12-
InChIKeyIIKFGAAHXJODQG-PPDIBHTLSA-N
XLogP4.86
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.86
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-(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)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94836949
N-(2-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951160
N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836878
N-(2-chlorophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910863
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94837077
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)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836873
N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837188
N-(5-chloro-2-methylphenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836969
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide (CID 94836882) is N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is IIKFGAAHXJODQG-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c1-13-11-15(14(2)30(13)19-10-6-3-7-16(19)22(24,25)26)12-27-29-21(32)20(31)28-18-9-5-4-8-17(18)23/h3-12H,1-2H3,(H,28,31)(H,29,32)/b27-12-.
What are the key properties of N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide?
N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 462.86 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 94836882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).