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

C22H17F3N4O6 — CID 4535279

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17F3N4O6/c1-34-15-7-8-17(18(11-15)29(32)33)28-19(30)12-35-21(31)16-6-3-9-26-20(16)27-14-5-2-4-13(10-14)22(23,24)25/h2-11H,12H2,1H3,(H,26,27)(H,28,30)
InChIKeyUMTYGTBBVCDTEJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.56
Rot. Bonds8

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 4535279) has the molecular formula C22H17F3N4O6 and a molecular weight of 490.39 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID4535279
Molecular FormulaC22H17F3N4O6
Molecular Weight490.39 g/mol
Exact Mass490.11
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17F3N4O6/c1-34-15-7-8-17(18(11-15)29(32)33)28-19(30)12-35-21(31)16-6-3-9-26-20(16)27-14-5-2-4-13(10-14)22(23,24)25/h2-11H,12H2,1H3,(H,26,27)(H,28,30)
InChIKeyUMTYGTBBVCDTEJ-UHFFFAOYSA-N
XLogP4.56
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 5054453
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[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-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[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-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
CID 26061714
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3413585

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 4535279) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is COc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is UMTYGTBBVCDTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O6/c1-34-15-7-8-17(18(11-15)29(32)33)28-19(30)12-35-21(31)16-6-3-9-26-20(16)27-14-5-2-4-13(10-14)22(23,24)25/h2-11H,12H2,1H3,(H,26,27)(H,28,30).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 490.39 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 4535279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).