[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C22H15F6N3O4 — CID 2342491

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F6N3O4/c23-21(24,25)13-3-1-4-15(11-13)31-19-17(5-2-10-29-19)20(33)34-12-18(32)30-14-6-8-16(9-7-14)35-22(26,27)28/h1-11H,12H2,(H,29,31)(H,30,32)
InChIKeyYJVNNXKFCBXOIM-UHFFFAOYSA-N
MW499.37 g/mol
LogP5.54
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 2342491) has the molecular formula C22H15F6N3O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID2342491
Molecular FormulaC22H15F6N3O4
Molecular Weight499.37 g/mol
Exact Mass499.10
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F6N3O4/c23-21(24,25)13-3-1-4-15(11-13)31-19-17(5-2-10-29-19)20(33)34-12-18(32)30-14-6-8-16(9-7-14)35-22(26,27)28/h1-11H,12H2,(H,29,31)(H,30,32)
InChIKeyYJVNNXKFCBXOIM-UHFFFAOYSA-N
XLogP5.54
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373171
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3492575
[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-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2532974
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 4535279
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 5054453
[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-(3-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632897
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 41139711

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 2342491) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is YJVNNXKFCBXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O4/c23-21(24,25)13-3-1-4-15(11-13)31-19-17(5-2-10-29-19)20(33)34-12-18(32)30-14-6-8-16(9-7-14)35-22(26,27)28/h1-11H,12H2,(H,29,31)(H,30,32).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 499.37 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 2342491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).