[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C20H20F3N3O4S — CID 2333994

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H20F3N3O4S/c1-31-18-14(3-2-6-24-18)19(28)30-12-17(27)25-15-11-13(20(21,22)23)4-5-16(15)26-7-9-29-10-8-26/h2-6,11H,7-10,12H2,1H3,(H,25,27)
InChIKeyYXUGALMTAJORPL-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.45
Rot. Bonds6

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2333994) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2333994
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H20F3N3O4S/c1-31-18-14(3-2-6-24-18)19(28)30-12-17(27)25-15-11-13(20(21,22)23)4-5-16(15)26-7-9-29-10-8-26/h2-6,11H,7-10,12H2,1H3,(H,25,27)
InChIKeyYXUGALMTAJORPL-UHFFFAOYSA-N
XLogP3.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2384821
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4246418
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4572930
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4782020
2-(Benzylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2338278
[2-(Cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2584241
Propan-2-YL 2-({[ethyl(3-methylphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylate
CID 3520898
Ethyl 2-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3622783
Methyl 4-morpholin-4-yl-3-(pyridine-3-carbonylamino)benzoate
CID 6463987
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9389751

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2333994) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is YXUGALMTAJORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-31-18-14(3-2-6-24-18)19(28)30-12-17(27)25-15-11-13(20(21,22)23)4-5-16(15)26-7-9-29-10-8-26/h2-6,11H,7-10,12H2,1H3,(H,25,27).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 455.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2333994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).