N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide

C23H26FN3O5 — CID 55738912

IUPACN-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C23H26FN3O5/c24-21-4-2-1-3-16(21)5-8-25-23(28)17-6-9-26(10-7-17)13-18-11-20(27(29)30)12-19-14-31-15-32-22(18)19/h1-4,11-12,17H,5-10,13-15H2,(H,25,28)
InChIKeyUXSPWEPIZLTQPT-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.17
Rot. Bonds7

About N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide

N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 55738912) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
PubChem CID55738912
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C23H26FN3O5/c24-21-4-2-1-3-16(21)5-8-25-23(28)17-6-9-26(10-7-17)13-18-11-20(27(29)30)12-19-14-31-15-32-22(18)19/h1-4,11-12,17H,5-10,13-15H2,(H,25,28)
InChIKeyUXSPWEPIZLTQPT-UHFFFAOYSA-N
XLogP3.17
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
CID 55779155
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 112841794
N-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]-1-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 55861856

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (CID 55738912) is N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is O=C(NCCc1ccccc1F)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is UXSPWEPIZLTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c24-21-4-2-1-3-16(21)5-8-25-23(28)17-6-9-26(10-7-17)13-18-11-20(27(29)30)12-19-14-31-15-32-22(18)19/h1-4,11-12,17H,5-10,13-15H2,(H,25,28).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55738912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).