N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide

C21H23F3N4O4 — CID 46539790

IUPACN-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23F3N4O4/c1-20(2,3)27-19(30)13-4-7-15(8-5-13)26-18(29)10-11-25-16-9-6-14(21(22,23)24)12-17(16)28(31)32/h4-9,12,25H,10-11H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyHLRWVDXYNPXUQQ-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.58
Rot. Bonds7

About N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide

N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide (PubChem CID 46539790) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
PubChem CID46539790
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC NameN-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23F3N4O4/c1-20(2,3)27-19(30)13-4-7-15(8-5-13)26-18(29)10-11-25-16-9-6-14(21(22,23)24)12-17(16)28(31)32/h4-9,12,25H,10-11H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyHLRWVDXYNPXUQQ-UHFFFAOYSA-N
XLogP4.58
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.58
H-Bond Donors ≤ 53
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

N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55564173
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
The IUPAC name of N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide (CID 46539790) is N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
The canonical SMILES for N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide is CC(C)(C)NC(=O)c1ccc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
The InChIKey is HLRWVDXYNPXUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-20(2,3)27-19(30)13-4-7-15(8-5-13)26-18(29)10-11-25-16-9-6-14(21(22,23)24)12-17(16)28(31)32/h4-9,12,25H,10-11H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide has a molecular weight of 452.43 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide is sourced from PubChem (CID 46539790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).