N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide

C20H21F3N4O4 — CID 55782763

IUPACN-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H21F3N4O4/c1-3-24-19(29)13-5-4-12(2)16(10-13)26-18(28)8-9-25-15-7-6-14(20(21,22)23)11-17(15)27(30)31/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyNNAIHDDWVQOEGD-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.11
Rot. Bonds8

About N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide

N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide (PubChem CID 55782763) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
PubChem CID55782763
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC NameN-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H21F3N4O4/c1-3-24-19(29)13-5-4-12(2)16(10-13)26-18(28)8-9-25-15-7-6-14(20(21,22)23)11-17(15)27(30)31/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyNNAIHDDWVQOEGD-UHFFFAOYSA-N
XLogP4.11
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.11
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-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
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-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
N-ethyl-3-[2-methyl-5-(trifluoromethyl)anilino]propanamide
CID 66479559

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
The IUPAC name of N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide (CID 55782763) is N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide.
What is the SMILES notation for N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
The canonical SMILES for N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide is CCNC(=O)c1ccc(C)c(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
The InChIKey is NNAIHDDWVQOEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-3-24-19(29)13-5-4-12(2)16(10-13)26-18(28)8-9-25-15-7-6-14(20(21,22)23)11-17(15)27(30)31/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide?
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide has a molecular weight of 438.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide is sourced from PubChem (CID 55782763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).