N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride

C20H21ClFN3O4 — CID 119617969

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1CCCN(C(=O)c3ccc(F)cc3)C1)OCO2
InChIInChI=1S/C20H20FN3O4.ClH/c21-14-5-3-12(4-6-14)20(26)24-7-1-2-13(10-24)19(25)23-16-9-18-17(8-15(16)22)27-11-28-18;/h3-6,8-9,13H,1-2,7,10-11,22H2,(H,23,25);1H
InChIKeyLLZPBMPJYSUISL-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.05
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 119617969) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
PubChem CID119617969
Molecular FormulaC20H21ClFN3O4
Molecular Weight421.86 g/mol
Exact Mass421.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1CCCN(C(=O)c3ccc(F)cc3)C1)OCO2
InChIInChI=1S/C20H20FN3O4.ClH/c21-14-5-3-12(4-6-14)20(26)24-7-1-2-13(10-24)19(25)23-16-9-18-17(8-15(16)22)27-11-28-18;/h3-6,8-9,13H,1-2,7,10-11,22H2,(H,23,25);1H
InChIKeyLLZPBMPJYSUISL-UHFFFAOYSA-N
XLogP3.05
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119618843
N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
CID 119618964
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18267750
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18143619
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119618169
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46449131
N-(2-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272015
1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 24534971
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
N-(5-chloro-2-methylphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46650461

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride (CID 119617969) is N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride is Cl.Nc1cc2c(cc1NC(=O)C1CCCN(C(=O)c3ccc(F)cc3)C1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is LLZPBMPJYSUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4.ClH/c21-14-5-3-12(4-6-14)20(26)24-7-1-2-13(10-24)19(25)23-16-9-18-17(8-15(16)22)27-11-28-18;/h3-6,8-9,13H,1-2,7,10-11,22H2,(H,23,25);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 421.86 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119617969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).