1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride

C16H21ClFN3O — CID 119502796

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.Cl
InChIInChI=1S/C16H20FN3O.ClH/c1-11-10-15(16(21)19-9-8-18-3)12(2)20(11)14-6-4-13(17)5-7-14;/h4-7,10,18H,8-9H2,1-3H3,(H,19,21);1H
InChIKeyJLRPAORBGGKYHG-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.60
Rot. Bonds5

About 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride

1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride (PubChem CID 119502796) has the molecular formula C16H21ClFN3O and a molecular weight of 325.82 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
PubChem CID119502796
Molecular FormulaC16H21ClFN3O
Molecular Weight325.82 g/mol
Exact Mass325.14
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.Cl
InChIInChI=1S/C16H20FN3O.ClH/c1-11-10-15(16(21)19-9-8-18-3)12(2)20(11)14-6-4-13(17)5-7-14;/h4-7,10,18H,8-9H2,1-3H3,(H,19,21);1H
InChIKeyJLRPAORBGGKYHG-UHFFFAOYSA-N
XLogP2.60
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
1-(3,5-dimethylphenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503745
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119502830
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003403
N-[(2S)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003402
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride (CID 119502796) is 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride is CNCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride?
The InChIKey is JLRPAORBGGKYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O.ClH/c1-11-10-15(16(21)19-9-8-18-3)12(2)20(11)14-6-4-13(17)5-7-14;/h4-7,10,18H,8-9H2,1-3H3,(H,19,21);1H.
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride?
1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride has a molecular weight of 325.82 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119502796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).