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

C20H20F3N5O5 — CID 46494654

IUPACN-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20F3N5O5/c21-20(22,23)14-5-6-15(16(9-14)28(32)33)25-8-7-18(30)26-10-12-1-3-13(4-2-12)19(31)27-11-17(24)29/h1-6,9,25H,7-8,10-11H2,(H2,24,29)(H,26,30)(H,27,31)
InChIKeyRBUVCFLQCJQQCI-UHFFFAOYSA-N
MW467.40 g/mol
LogP1.95
Rot. Bonds10

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

N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide (PubChem CID 46494654) has the molecular formula C20H20F3N5O5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
PubChem CID46494654
Molecular FormulaC20H20F3N5O5
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20F3N5O5/c21-20(22,23)14-5-6-15(16(9-14)28(32)33)25-8-7-18(30)26-10-12-1-3-13(4-2-12)19(31)27-11-17(24)29/h1-6,9,25H,7-8,10-11H2,(H2,24,29)(H,26,30)(H,27,31)
InChIKeyRBUVCFLQCJQQCI-UHFFFAOYSA-N
XLogP1.95
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 51.95
H-Bond Donors ≤ 54
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

N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55708985
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 55505726
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 46476014
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide (CID 46494654) is N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide is NC(=O)CNC(=O)c1ccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
The InChIKey is RBUVCFLQCJQQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O5/c21-20(22,23)14-5-6-15(16(9-14)28(32)33)25-8-7-18(30)26-10-12-1-3-13(4-2-12)19(31)27-11-17(24)29/h1-6,9,25H,7-8,10-11H2,(H2,24,29)(H,26,30)(H,27,31).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide has a molecular weight of 467.40 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide is sourced from PubChem (CID 46494654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).