N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

C21H20ClF3N4O5 — CID 24980458

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H20ClF3N4O5/c1-27(12-19(30)26-13-2-4-17(22)16(10-13)21(23,24)25)20(31)15-11-14(29(32)33)3-5-18(15)28-6-8-34-9-7-28/h2-5,10-11H,6-9,12H2,1H3,(H,26,30)
InChIKeyARKFBUXVGMZIKT-UHFFFAOYSA-N
MW500.86 g/mol
LogP3.81
Rot. Bonds6

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 24980458) has the molecular formula C21H20ClF3N4O5 and a molecular weight of 500.86 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID24980458
Molecular FormulaC21H20ClF3N4O5
Molecular Weight500.86 g/mol
Exact Mass500.11
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H20ClF3N4O5/c1-27(12-19(30)26-13-2-4-17(22)16(10-13)21(23,24)25)20(31)15-11-14(29(32)33)3-5-18(15)28-6-8-34-9-7-28/h2-5,10-11H,6-9,12H2,1H3,(H,26,30)
InChIKeyARKFBUXVGMZIKT-UHFFFAOYSA-N
XLogP3.81
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (CID 24980458) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is ARKFBUXVGMZIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O5/c1-27(12-19(30)26-13-2-4-17(22)16(10-13)21(23,24)25)20(31)15-11-14(29(32)33)3-5-18(15)28-6-8-34-9-7-28/h2-5,10-11H,6-9,12H2,1H3,(H,26,30).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 500.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 24980458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).