3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H16F3N3O5 — CID 26167854

IUPAC3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16F3N3O5/c23-22(24,25)15-6-4-8-17(12-15)27-21(30)14-5-3-7-16(11-14)26-20(29)13-33-19-10-2-1-9-18(19)28(31)32/h1-12H,13H2,(H,26,29)(H,27,30)
InChIKeyOMDISRKTGXLULQ-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.88
Rot. Bonds7

About 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 26167854) has the molecular formula C22H16F3N3O5 and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID26167854
Molecular FormulaC22H16F3N3O5
Molecular Weight459.38 g/mol
Exact Mass459.10
IUPAC Name3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16F3N3O5/c23-22(24,25)15-6-4-8-17(12-15)27-21(30)14-5-3-7-16(11-14)26-20(29)13-33-19-10-2-1-9-18(19)28(31)32/h1-12H,13H2,(H,26,29)(H,27,30)
InChIKeyOMDISRKTGXLULQ-UHFFFAOYSA-N
XLogP4.88
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 29338744
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 3894529
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167723
2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
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-[[2-[(3-nitrobenzoyl)amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24626073
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202329

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 26167854) is 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OMDISRKTGXLULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O5/c23-22(24,25)15-6-4-8-17(12-15)27-21(30)14-5-3-7-16(11-14)26-20(29)13-33-19-10-2-1-9-18(19)28(31)32/h1-12H,13H2,(H,26,29)(H,27,30).
What are the key properties of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 459.38 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 26167854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).