[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C24H22F3N3O3 — CID 2342628

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C24H22F3N3O3/c1-16(2)30(19-10-4-3-5-11-19)21(31)15-33-23(32)20-12-7-13-28-22(20)29-18-9-6-8-17(14-18)24(25,26)27/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyGCKOOVYQHXGPBE-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.44
Rot. Bonds7

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 2342628) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID2342628
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C24H22F3N3O3/c1-16(2)30(19-10-4-3-5-11-19)21(31)15-33-23(32)20-12-7-13-28-22(20)29-18-9-6-8-17(14-18)24(25,26)27/h3-14,16H,15H2,1-2H3,(H,28,29)
InChIKeyGCKOOVYQHXGPBE-UHFFFAOYSA-N
XLogP5.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342660
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3413585
[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
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12669147
[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-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 2342628) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is CC(C)N(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is GCKOOVYQHXGPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-16(2)30(19-10-4-3-5-11-19)21(31)15-33-23(32)20-12-7-13-28-22(20)29-18-9-6-8-17(14-18)24(25,26)27/h3-14,16H,15H2,1-2H3,(H,28,29).
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 457.45 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 2342628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).