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

C22H17Cl2F3N4O2 — CID 94837009

IUPACN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2F3N4O2/c1-12-8-14(13(2)31(12)17-5-3-4-15(23)9-17)11-28-30-21(33)20(32)29-16-6-7-19(24)18(10-16)22(25,26)27/h3-11H,1-2H3,(H,29,32)(H,30,33)/b28-11-
InChIKeyOLAAHHQDZGMXCE-FXMZOFOKSA-N
MW497.30 g/mol
LogP5.51
Rot. Bonds4

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

N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide (PubChem CID 94837009) has the molecular formula C22H17Cl2F3N4O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
PubChem CID94837009
Molecular FormulaC22H17Cl2F3N4O2
Molecular Weight497.30 g/mol
Exact Mass496.07
IUPAC NameN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2F3N4O2/c1-12-8-14(13(2)31(12)17-5-3-4-15(23)9-17)11-28-30-21(33)20(32)29-16-6-7-19(24)18(10-16)22(25,26)27/h3-11H,1-2H3,(H,29,32)(H,30,33)/b28-11-
InChIKeyOLAAHHQDZGMXCE-FXMZOFOKSA-N
XLogP5.51
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 55.51
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-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910868
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836817
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3470850
N-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169
N'-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94836858
N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94837120
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-fluorophenyl)methylideneamino]oxamide
CID 94846404
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94836499
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836814
N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 94836996

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide (CID 94837009) is N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is OLAAHHQDZGMXCE-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O2/c1-12-8-14(13(2)31(12)17-5-3-4-15(23)9-17)11-28-30-21(33)20(32)29-16-6-7-19(24)18(10-16)22(25,26)27/h3-11H,1-2H3,(H,29,32)(H,30,33)/b28-11-.
What are the key properties of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 497.30 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 94837009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).