3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C21H15F3N4O5 — CID 29338744

IUPAC3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15F3N4O5/c22-21(23,24)14-5-2-7-16(11-14)27-20(30)13-4-1-6-15(10-13)26-18(29)12-33-17-8-3-9-25-19(17)28(31)32/h1-11H,12H2,(H,26,29)(H,27,30)
InChIKeyJIFYBIRGSCNPOB-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.28
Rot. Bonds7

About 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 29338744) has the molecular formula C21H15F3N4O5 and a molecular weight of 460.37 g/mol. Its IUPAC name is 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID29338744
Molecular FormulaC21H15F3N4O5
Molecular Weight460.37 g/mol
Exact Mass460.10
IUPAC Name3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15F3N4O5/c22-21(23,24)14-5-2-7-16(11-14)27-20(30)13-4-1-6-15(10-13)26-18(29)12-33-17-8-3-9-25-19(17)28(31)32/h1-11H,12H2,(H,26,29)(H,27,30)
InChIKeyJIFYBIRGSCNPOB-UHFFFAOYSA-N
XLogP4.28
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
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-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
N-(3-methylsulfanylphenyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8893390
2-[(2-nitro-3-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16959128
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167723
N-(4-fluoro-3-nitrophenyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 4840036
N-(4-ethoxyphenyl)-4-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]benzamide
CID 16959110
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
3-[[2-[(3-nitrobenzoyl)amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24626073
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
3-(3-pyridin-2-ylpropanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60601250
2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 29338744) is 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JIFYBIRGSCNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O5/c22-21(23,24)14-5-2-7-16(11-14)27-20(30)13-4-1-6-15(10-13)26-18(29)12-33-17-8-3-9-25-19(17)28(31)32/h1-11H,12H2,(H,26,29)(H,27,30).
What are the key properties of 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 460.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 29338744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).