N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride

C21H28ClFN4O2 — CID 119481306

IUPACN-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N2CCCC(C(=O)NCCN)C2)c(C)n1-c1ccc(F)cc1.Cl
InChIInChI=1S/C21H27FN4O2.ClH/c1-14-12-19(15(2)26(14)18-7-5-17(22)6-8-18)21(28)25-11-3-4-16(13-25)20(27)24-10-9-23;/h5-8,12,16H,3-4,9-11,13,23H2,1-2H3,(H,24,27);1H
InChIKeyJAVVYERSPJTAJN-UHFFFAOYSA-N
MW422.93 g/mol
LogP2.58
Rot. Bonds5

About N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119481306) has the molecular formula C21H28ClFN4O2 and a molecular weight of 422.93 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119481306
Molecular FormulaC21H28ClFN4O2
Molecular Weight422.93 g/mol
Exact Mass422.19
IUPAC NameN-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N2CCCC(C(=O)NCCN)C2)c(C)n1-c1ccc(F)cc1.Cl
InChIInChI=1S/C21H27FN4O2.ClH/c1-14-12-19(15(2)26(14)18-7-5-17(22)6-8-18)21(28)25-11-3-4-16(13-25)20(27)24-10-9-23;/h5-8,12,16H,3-4,9-11,13,23H2,1-2H3,(H,24,27);1H
InChIKeyJAVVYERSPJTAJN-UHFFFAOYSA-N
XLogP2.58
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-3-carboxamide;dihydrochloride
CID 119481434
N-(2-aminoethyl)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119480273
N-(2-aminoethyl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119482030
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
N-(2-aminoethyl)-1-[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481536
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
N-(2-aminoethyl)-1-(2,4,6-trifluorobenzoyl)piperidine-3-carboxamide
CID 119480903
N-(2-aminoethyl)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]piperidine-3-carboxamide
CID 119482473
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride (CID 119481306) is N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride is Cc1cc(C(=O)N2CCCC(C(=O)NCCN)C2)c(C)n1-c1ccc(F)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is JAVVYERSPJTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.ClH/c1-14-12-19(15(2)26(14)18-7-5-17(22)6-8-18)21(28)25-11-3-4-16(13-25)20(27)24-10-9-23;/h5-8,12,16H,3-4,9-11,13,23H2,1-2H3,(H,24,27);1H.
What are the key properties of N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 422.93 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119481306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).