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

C21H20ClFN4O — CID 4049312

IUPACN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
SMILESCc1cc(C=NNC(=O)CNc2ccccc2F)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H20ClFN4O/c1-14-11-16(15(2)27(14)20-10-6-3-7-17(20)22)12-25-26-21(28)13-24-19-9-5-4-8-18(19)23/h3-12,24H,13H2,1-2H3,(H,26,28)
InChIKeyNCVCGTKIJSCYEV-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.45
Rot. Bonds6

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

N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide (PubChem CID 4049312) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
PubChem CID4049312
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC NameN-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
SMILESCc1cc(C=NNC(=O)CNc2ccccc2F)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H20ClFN4O/c1-14-11-16(15(2)27(14)20-10-6-3-7-17(20)22)12-25-26-21(28)13-24-19-9-5-4-8-18(19)23/h3-12,24H,13H2,1-2H3,(H,26,28)
InChIKeyNCVCGTKIJSCYEV-UHFFFAOYSA-N
XLogP4.45
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.45
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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The IUPAC name of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide (CID 4049312) is N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The canonical SMILES for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide is Cc1cc(C=NNC(=O)CNc2ccccc2F)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The InChIKey is NCVCGTKIJSCYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-14-11-16(15(2)27(14)20-10-6-3-7-17(20)22)12-25-26-21(28)13-24-19-9-5-4-8-18(19)23/h3-12,24H,13H2,1-2H3,(H,26,28).
What are the key properties of N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide has a molecular weight of 398.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoroanilino)acetamide is sourced from PubChem (CID 4049312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).