3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide

C18H16F3N3O5 — CID 85487705

IUPAC3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H16F3N3O5/c1-11(23-17(26)12-6-4-7-14(9-12)24(27)28)16(25)22-10-13-5-2-3-8-15(13)29-18(19,20)21/h2-9,11H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyQXYUICLIMKNVPZ-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.93
Rot. Bonds7

About 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide

3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide (PubChem CID 85487705) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
PubChem CID85487705
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC Name3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H16F3N3O5/c1-11(23-17(26)12-6-4-7-14(9-12)24(27)28)16(25)22-10-13-5-2-3-8-15(13)29-18(19,20)21/h2-9,11H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyQXYUICLIMKNVPZ-UHFFFAOYSA-N
XLogP2.93
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.93
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

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CID 9269013
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CID 9255540
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
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3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
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CID 56535094
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18159105
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78811232

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide (CID 85487705) is 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide?
The InChIKey is QXYUICLIMKNVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c1-11(23-17(26)12-6-4-7-14(9-12)24(27)28)16(25)22-10-13-5-2-3-8-15(13)29-18(19,20)21/h2-9,11H,10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide?
3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide has a molecular weight of 411.34 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide is sourced from PubChem (CID 85487705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).