N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide

C20H16Cl2FN3O — CID 126191590

IUPACN-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2FN3O/c1-12-9-15(11-24-25-20(27)14-3-6-17(23)7-4-14)13(2)26(12)19-10-16(21)5-8-18(19)22/h3-11H,1-2H3,(H,25,27)/b24-11-
InChIKeyXLWJNNRFKMDUAD-MYKKPKGFSA-N
MW404.27 g/mol
LogP5.30
Rot. Bonds4

About N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide (PubChem CID 126191590) has the molecular formula C20H16Cl2FN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
PubChem CID126191590
Molecular FormulaC20H16Cl2FN3O
Molecular Weight404.27 g/mol
Exact Mass403.07
IUPAC NameN-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2FN3O/c1-12-9-15(11-24-25-20(27)14-3-6-17(23)7-4-14)13(2)26(12)19-10-16(21)5-8-18(19)22/h3-11H,1-2H3,(H,25,27)/b24-11-
InChIKeyXLWJNNRFKMDUAD-MYKKPKGFSA-N
XLogP5.30
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.30
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-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169643
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2,2-trifluoroacetamide
CID 2312267
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 2311388
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
N-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
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
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126017981
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide (CID 126191590) is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide is Cc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
The InChIKey is XLWJNNRFKMDUAD-MYKKPKGFSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O/c1-12-9-15(11-24-25-20(27)14-3-6-17(23)7-4-14)13(2)26(12)19-10-16(21)5-8-18(19)22/h3-11H,1-2H3,(H,25,27)/b24-11-.
What are the key properties of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide has a molecular weight of 404.27 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 126191590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).