2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium

C22H24ClFN3O+ — CID 7306703

IUPAC2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium
SMILESCc1c(C(=O)NCC[NH+](C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23ClFN3O/c1-15-20(22(28)25-12-13-26(2)3)14-21(16-4-6-17(23)7-5-16)27(15)19-10-8-18(24)9-11-19/h4-11,14H,12-13H2,1-3H3,(H,25,28)/p+1
InChIKeyQDTOFRARAPYRGW-UHFFFAOYSA-O
MW400.91 g/mol
LogP3.12
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium

2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 7306703) has the molecular formula C22H24ClFN3O+ and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium
PubChem CID7306703
Molecular FormulaC22H24ClFN3O+
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium
SMILESCc1c(C(=O)NCC[NH+](C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23ClFN3O/c1-15-20(22(28)25-12-13-26(2)3)14-21(16-4-6-17(23)7-5-16)27(15)19-10-8-18(24)9-11-19/h4-11,14H,12-13H2,1-3H3,(H,25,28)/p+1
InChIKeyQDTOFRARAPYRGW-UHFFFAOYSA-O
XLogP3.12
TPSA38.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 7307029
N-benzyl-5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 7307072
5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 42785570
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
5-(4-chlorophenyl)-2-methyl-1-phenyl-N-propylpyrrole-3-carboxamide
CID 7307046
5-(4-chlorophenyl)-1-(3-fluorophenyl)-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 7218711
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 42785293
5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
CID 7289303
5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 42785629
5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
CID 24894444
5-(4-chlorophenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 7306840

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium (CID 7306703) is 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium is Cc1c(C(=O)NCC[NH+](C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is QDTOFRARAPYRGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClFN3O/c1-15-20(22(28)25-12-13-26(2)3)14-21(16-4-6-17(23)7-5-16)27(15)19-10-8-18(24)9-11-19/h4-11,14H,12-13H2,1-3H3,(H,25,28)/p+1.
What are the key properties of 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium?
2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 400.91 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7306703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).