[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C17H16F2N2O3S — CID 18195043

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1cccnc1SC(F)F)c1ccccc1
InChIInChI=1S/C17H16F2N2O3S/c1-11(12-6-3-2-4-7-12)21-14(22)10-24-16(23)13-8-5-9-20-15(13)25-17(18)19/h2-9,11,17H,10H2,1H3,(H,21,22)
InChIKeyKOBJEAFYMCJSLO-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.43
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 18195043) has the molecular formula C17H16F2N2O3S and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID18195043
Molecular FormulaC17H16F2N2O3S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1cccnc1SC(F)F)c1ccccc1
InChIInChI=1S/C17H16F2N2O3S/c1-11(12-6-3-2-4-7-12)21-14(22)10-24-16(23)13-8-5-9-20-15(13)25-17(18)19/h2-9,11,17H,10H2,1H3,(H,21,22)
InChIKeyKOBJEAFYMCJSLO-UHFFFAOYSA-N
XLogP3.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
CID 2509775
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 11926362
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520255
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 18195043) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(NC(=O)COC(=O)c1cccnc1SC(F)F)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is KOBJEAFYMCJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S/c1-11(12-6-3-2-4-7-12)21-14(22)10-24-16(23)13-8-5-9-20-15(13)25-17(18)19/h2-9,11,17H,10H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 366.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 18195043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).