N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide

C20H18ClF3N4O4 — CID 112791866

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClF3N4O4/c1-27(10-18(29)26-13-5-6-15(21)14(9-13)20(22,23)24)19(30)11-2-7-16(25-12-3-4-12)17(8-11)28(31)32/h2,5-9,12,25H,3-4,10H2,1H3,(H,26,29)
InChIKeyKGWHIZXEFZUNFE-UHFFFAOYSA-N
MW470.84 g/mol
LogP4.55
Rot. Bonds7

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide (PubChem CID 112791866) has the molecular formula C20H18ClF3N4O4 and a molecular weight of 470.84 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
PubChem CID112791866
Molecular FormulaC20H18ClF3N4O4
Molecular Weight470.84 g/mol
Exact Mass470.10
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClF3N4O4/c1-27(10-18(29)26-13-5-6-15(21)14(9-13)20(22,23)24)19(30)11-2-7-16(25-12-3-4-12)17(8-11)28(31)32/h2,5-9,12,25H,3-4,10H2,1H3,(H,26,29)
InChIKeyKGWHIZXEFZUNFE-UHFFFAOYSA-N
XLogP4.55
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 54.55
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

4-(cyclopropylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9227101
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26678347
4-(cyclopropylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9225803
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 55413073
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 55605846
4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46560138
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 55706960
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide
CID 55554652
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26620100

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide (CID 112791866) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is KGWHIZXEFZUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4/c1-27(10-18(29)26-13-5-6-15(21)14(9-13)20(22,23)24)19(30)11-2-7-16(25-12-3-4-12)17(8-11)28(31)32/h2,5-9,12,25H,3-4,10H2,1H3,(H,26,29).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 470.84 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 112791866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).