3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide

C20H15F2N3O4 — CID 55777394

IUPAC3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NCc2cccnc2Oc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15F2N3O4/c1-12-17(22)8-14(9-18(12)25(27)28)19(26)24-11-13-4-3-7-23-20(13)29-16-6-2-5-15(21)10-16/h2-10H,11H2,1H3,(H,24,26)
InChIKeyVSWWOVFSVWBKLD-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.30
Rot. Bonds6

About 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide

3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide (PubChem CID 55777394) has the molecular formula C20H15F2N3O4 and a molecular weight of 399.35 g/mol. Its IUPAC name is 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide
PubChem CID55777394
Molecular FormulaC20H15F2N3O4
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NCc2cccnc2Oc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15F2N3O4/c1-12-17(22)8-14(9-18(12)25(27)28)19(26)24-11-13-4-3-7-23-20(13)29-16-6-2-5-15(21)10-16/h2-10H,11H2,1H3,(H,24,26)
InChIKeyVSWWOVFSVWBKLD-UHFFFAOYSA-N
XLogP4.30
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylsulfonylbenzamide
CID 60553727
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylquinoline-3-carboxamide
CID 86986167
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 60553697
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 42519109
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
4-chloro-3-(dimethylsulfamoyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]benzamide
CID 55706412
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
3-(benzenesulfonylmethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]benzamide
CID 55777426
2-fluoro-N-[1-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55692739
3,5-dichloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1H-indole-2-carboxamide
CID 55965841
3,5-difluoro-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]benzamide
CID 55803628

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide (CID 55777394) is 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide is Cc1c(F)cc(C(=O)NCc2cccnc2Oc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide?
The InChIKey is VSWWOVFSVWBKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4/c1-12-17(22)8-14(9-18(12)25(27)28)19(26)24-11-13-4-3-7-23-20(13)29-16-6-2-5-15(21)10-16/h2-10H,11H2,1H3,(H,24,26).
What are the key properties of 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide?
3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide has a molecular weight of 399.35 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55777394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).