[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C22H15F3N4O3 — CID 3492575

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)15-5-2-7-17(11-15)29-20-18(8-3-9-27-20)21(31)32-13-19(30)28-16-6-1-4-14(10-16)12-26/h1-11H,13H2,(H,27,29)(H,28,30)
InChIKeyMCBREMVDBWIKGS-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.51
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 3492575) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID3492575
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)15-5-2-7-17(11-15)29-20-18(8-3-9-27-20)21(31)32-13-19(30)28-16-6-1-4-14(10-16)12-26/h1-11H,13H2,(H,27,29)(H,28,30)
InChIKeyMCBREMVDBWIKGS-UHFFFAOYSA-N
XLogP4.51
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
[2-(4-acetylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373171
[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
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 5054453
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2532974
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3413585
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 4535279
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 3492575) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is MCBREMVDBWIKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c23-22(24,25)15-5-2-7-17(11-15)29-20-18(8-3-9-27-20)21(31)32-13-19(30)28-16-6-1-4-14(10-16)12-26/h1-11H,13H2,(H,27,29)(H,28,30).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 3492575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).