N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide

C21H22ClFN2O4 — CID 112841794

IUPACN-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)C1CCN(Cc2cc(F)cc3c2OCOC3)CC1
InChIInChI=1S/C21H22ClFN2O4/c22-16-1-2-19(26)18(9-16)24-21(27)13-3-5-25(6-4-13)10-14-7-17(23)8-15-11-28-12-29-20(14)15/h1-2,7-9,13,26H,3-6,10-12H2,(H,24,27)
InChIKeyYRVKOCGIYJXZEF-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.90
Rot. Bonds4

About N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide

N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 112841794) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
PubChem CID112841794
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)C1CCN(Cc2cc(F)cc3c2OCOC3)CC1
InChIInChI=1S/C21H22ClFN2O4/c22-16-1-2-19(26)18(9-16)24-21(27)13-3-5-25(6-4-13)10-14-7-17(23)8-15-11-28-12-29-20(14)15/h1-2,7-9,13,26H,3-6,10-12H2,(H,24,27)
InChIKeyYRVKOCGIYJXZEF-UHFFFAOYSA-N
XLogP3.90
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 52682709
N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
[1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 47012409
N-(5-chloro-2-hydroxyphenyl)-1-[(2-nitrophenyl)methyl]piperidine-4-carboxamide
CID 60512001
N-(5-chloro-2-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45007817
N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45016956
N-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxamide
CID 111113313
N-(5-chloro-2-hydroxyphenyl)-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 60512055
N-cyclopropyl-2-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]acetamide
CID 34901048
N-(2,5-dichlorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920409
N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 55738912
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (CID 112841794) is N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is O=C(Nc1cc(Cl)ccc1O)C1CCN(Cc2cc(F)cc3c2OCOC3)CC1.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is YRVKOCGIYJXZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c22-16-1-2-19(26)18(9-16)24-21(27)13-3-5-25(6-4-13)10-14-7-17(23)8-15-11-28-12-29-20(14)15/h1-2,7-9,13,26H,3-6,10-12H2,(H,24,27).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 420.87 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 112841794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).