1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride

C20H28ClFN4O — CID 119393216

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN2CCNCC2)c(C)n1-c1ccc(F)cc1.Cl
InChIInChI=1S/C20H27FN4O.ClH/c1-15-14-19(16(2)25(15)18-6-4-17(21)5-7-18)20(26)23-8-3-11-24-12-9-22-10-13-24;/h4-7,14,22H,3,8-13H2,1-2H3,(H,23,26);1H
InChIKeyLYXNAUDDCXMPIM-UHFFFAOYSA-N
MW394.92 g/mol
LogP2.68
Rot. Bonds6

About 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride

1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride (PubChem CID 119393216) has the molecular formula C20H28ClFN4O and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
PubChem CID119393216
Molecular FormulaC20H28ClFN4O
Molecular Weight394.92 g/mol
Exact Mass394.19
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN2CCNCC2)c(C)n1-c1ccc(F)cc1.Cl
InChIInChI=1S/C20H27FN4O.ClH/c1-15-14-19(16(2)25(15)18-6-4-17(21)5-7-18)20(26)23-8-3-11-24-12-9-22-10-13-24;/h4-7,14,22H,3,8-13H2,1-2H3,(H,23,26);1H
InChIKeyLYXNAUDDCXMPIM-UHFFFAOYSA-N
XLogP2.68
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
CID 119432577
2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 119393360
1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
CID 119502796
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
2,5-dimethyl-1-(3-methylphenyl)-N-(2-piperazin-1-ylethyl)pyrrole-3-carboxamide
CID 119447744
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
7-fluoro-2-methyl-N-(3-piperazin-1-ylpropyl)quinoline-3-carboxamide;dihydrochloride
CID 119392326
1-(4-fluorophenyl)-5-methyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119446091
2,3,4-trifluoro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392644
2-(4-fluorobenzoyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390823
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45278885

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride (CID 119393216) is 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)NCCCN2CCNCC2)c(C)n1-c1ccc(F)cc1.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
The InChIKey is LYXNAUDDCXMPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.ClH/c1-15-14-19(16(2)25(15)18-6-4-17(21)5-7-18)20(26)23-8-3-11-24-12-9-22-10-13-24;/h4-7,14,22H,3,8-13H2,1-2H3,(H,23,26);1H.
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119393216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).