N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide

C20H16FN3O5 — CID 55800772

IUPACN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)nc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16FN3O5/c1-28-18-8-3-14(10-17(18)24(26)27)20(25)23-12-13-2-9-19(22-11-13)29-16-6-4-15(21)5-7-16/h2-11H,12H2,1H3,(H,23,25)
InChIKeyQVDTYAGWFXQKJH-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.86
Rot. Bonds7

About N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 55800772) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
PubChem CID55800772
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC NameN-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)nc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16FN3O5/c1-28-18-8-3-14(10-17(18)24(26)27)20(25)23-12-13-2-9-19(22-11-13)29-16-6-4-15(21)5-7-16/h2-11H,12H2,1H3,(H,23,25)
InChIKeyQVDTYAGWFXQKJH-UHFFFAOYSA-N
XLogP3.86
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.86
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

3-(3-fluoro-4-methoxyphenyl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]propanamide
CID 55800518
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
1-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 174271887
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methoxy-3-nitrobenzamide
CID 7603394
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide (CID 55800772) is N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)nc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is QVDTYAGWFXQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-28-18-8-3-14(10-17(18)24(26)27)20(25)23-12-13-2-9-19(22-11-13)29-16-6-4-15(21)5-7-16/h2-11H,12H2,1H3,(H,23,25).
What are the key properties of N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide?
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 397.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 55800772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).