[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C22H17F3N4O5 — CID 5054453

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17F3N4O5/c1-13-7-8-17(18(10-13)29(32)33)28-19(30)12-34-21(31)16-6-3-9-26-20(16)27-15-5-2-4-14(11-15)22(23,24)25/h2-11H,12H2,1H3,(H,26,27)(H,28,30)
InChIKeyNJLOMHHJFRMSKB-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.86
Rot. Bonds7

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 5054453) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID5054453
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17F3N4O5/c1-13-7-8-17(18(10-13)29(32)33)28-19(30)12-34-21(31)16-6-3-9-26-20(16)27-15-5-2-4-14(11-15)22(23,24)25/h2-11H,12H2,1H3,(H,26,27)(H,28,30)
InChIKeyNJLOMHHJFRMSKB-UHFFFAOYSA-N
XLogP4.86
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 4535279
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
[2-(4-acetylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373171
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3492575
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3413585
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2532974

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 5054453) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is NJLOMHHJFRMSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5/c1-13-7-8-17(18(10-13)29(32)33)28-19(30)12-34-21(31)16-6-3-9-26-20(16)27-15-5-2-4-14(11-15)22(23,24)25/h2-11H,12H2,1H3,(H,26,27)(H,28,30).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 5054453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).