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

C19H19F3N4O4 — CID 55587359

IUPACN-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H19F3N4O4/c1-23-18(28)13-4-2-3-12(9-13)11-25-17(27)7-8-24-15-6-5-14(19(20,21)22)10-16(15)26(29)30/h2-6,9-10,24H,7-8,11H2,1H3,(H,23,28)(H,25,27)
InChIKeyUPEBSVBYVNVOPZ-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.09
Rot. Bonds8

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

N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide (PubChem CID 55587359) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
PubChem CID55587359
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC NameN-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H19F3N4O4/c1-23-18(28)13-4-2-3-12(9-13)11-25-17(27)7-8-24-15-6-5-14(19(20,21)22)10-16(15)26(29)30/h2-6,9-10,24H,7-8,11H2,1H3,(H,23,28)(H,25,27)
InChIKeyUPEBSVBYVNVOPZ-UHFFFAOYSA-N
XLogP3.09
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.09
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-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
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-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 55505726
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55708985
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
The IUPAC name of N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide (CID 55587359) is N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide is CNC(=O)c1cccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
The InChIKey is UPEBSVBYVNVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-23-18(28)13-4-2-3-12(9-13)11-25-17(27)7-8-24-15-6-5-14(19(20,21)22)10-16(15)26(29)30/h2-6,9-10,24H,7-8,11H2,1H3,(H,23,28)(H,25,27).
What are the key properties of N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide?
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide has a molecular weight of 424.38 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide is sourced from PubChem (CID 55587359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).