N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide

C21H19Cl2FN4O — CID 4829452

IUPACN-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
SMILESCc1cc(C=NNC(=O)CNc2ccccc2F)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H19Cl2FN4O/c1-13-9-15(14(2)28(13)20-10-16(22)7-8-17(20)23)11-26-27-21(29)12-25-19-6-4-3-5-18(19)24/h3-11,25H,12H2,1-2H3,(H,27,29)
InChIKeyKFMYSNFHWKSYBL-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.10
Rot. Bonds6

About N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide

N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide (PubChem CID 4829452) has the molecular formula C21H19Cl2FN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
PubChem CID4829452
Molecular FormulaC21H19Cl2FN4O
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC NameN-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
SMILESCc1cc(C=NNC(=O)CNc2ccccc2F)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H19Cl2FN4O/c1-13-9-15(14(2)28(13)20-10-16(22)7-8-17(20)23)11-26-27-21(29)12-25-19-6-4-3-5-18(19)24/h3-11,25H,12H2,1-2H3,(H,27,29)
InChIKeyKFMYSNFHWKSYBL-UHFFFAOYSA-N
XLogP5.10
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The IUPAC name of N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide (CID 4829452) is N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide.
What is the SMILES notation for N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The canonical SMILES for N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide is Cc1cc(C=NNC(=O)CNc2ccccc2F)c(C)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The InChIKey is KFMYSNFHWKSYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O/c1-13-9-15(14(2)28(13)20-10-16(22)7-8-17(20)23)11-26-27-21(29)12-25-19-6-4-3-5-18(19)24/h3-11,25H,12H2,1-2H3,(H,27,29).
What are the key properties of N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide has a molecular weight of 433.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide is sourced from PubChem (CID 4829452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).