4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide

C16H17ClF5N3O3S — CID 166024279

IUPAC4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
SMILESO=C(Nc1cc(C2CNCO2)c(=O)n(CC(F)F)c1)C1CC(Cl)C(C(F)(F)F)S1
InChIInChI=1S/C16H17ClF5N3O3S/c17-9-2-11(29-13(9)16(20,21)22)14(26)24-7-1-8(10-3-23-6-28-10)15(27)25(4-7)5-12(18)19/h1,4,9-13,23H,2-3,5-6H2,(H,24,26)
InChIKeyZEOSCNNUPUEMGV-UHFFFAOYSA-N
MW461.84 g/mol
LogP2.71
Rot. Bonds5

About 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide

4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide (PubChem CID 166024279) has the molecular formula C16H17ClF5N3O3S and a molecular weight of 461.84 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
PubChem CID166024279
Molecular FormulaC16H17ClF5N3O3S
Molecular Weight461.84 g/mol
Exact Mass461.06
IUPAC Name4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
SMILESO=C(Nc1cc(C2CNCO2)c(=O)n(CC(F)F)c1)C1CC(Cl)C(C(F)(F)F)S1
InChIInChI=1S/C16H17ClF5N3O3S/c17-9-2-11(29-13(9)16(20,21)22)14(26)24-7-1-8(10-3-23-6-28-10)15(27)25(4-7)5-12(18)19/h1,4,9-13,23H,2-3,5-6H2,(H,24,26)
InChIKeyZEOSCNNUPUEMGV-UHFFFAOYSA-N
XLogP2.71
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024092
4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024139
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide
CID 166024073
5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024321
tert-butyl 3-[2-[2-chloro-5-[[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]carbamoyl]thiolan-3-yl]ethynyl]azetidine-1-carboxylate
CID 166024112
4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024019
5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024240
4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide
CID 166024317
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
CID 163987137
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide
CID 146323431
3-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323175
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 146323285

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
The IUPAC name of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide (CID 166024279) is 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
The canonical SMILES for 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide is O=C(Nc1cc(C2CNCO2)c(=O)n(CC(F)F)c1)C1CC(Cl)C(C(F)(F)F)S1.
What is the InChIKey of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
The InChIKey is ZEOSCNNUPUEMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF5N3O3S/c17-9-2-11(29-13(9)16(20,21)22)14(26)24-7-1-8(10-3-23-6-28-10)15(27)25(4-7)5-12(18)19/h1,4,9-13,23H,2-3,5-6H2,(H,24,26).
What are the key properties of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide has a molecular weight of 461.84 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide is sourced from PubChem (CID 166024279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).