N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide

C17H16F4N2O3S — CID 10237733

IUPACN-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(C2C=CSCC2)c(F)c1
InChIInChI=1S/C17H16F4N2O3S/c18-14-7-11(1-2-13(14)10-3-5-27-6-4-10)23-9-12(26-16(23)25)8-22-15(24)17(19,20)21/h1-3,5,7,10,12H,4,6,8-9H2,(H,22,24)/t10?,12-/m0/s1
InChIKeyXQEPAPIQLIHICJ-KFJBMODSSA-N
MW404.39 g/mol
LogP3.56
Rot. Bonds4

About N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 10237733) has the molecular formula C17H16F4N2O3S and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID10237733
Molecular FormulaC17H16F4N2O3S
Molecular Weight404.39 g/mol
Exact Mass404.08
IUPAC NameN-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(C2C=CSCC2)c(F)c1
InChIInChI=1S/C17H16F4N2O3S/c18-14-7-11(1-2-13(14)10-3-5-27-6-4-10)23-9-12(26-16(23)25)8-22-15(24)17(19,20)21/h1-3,5,7,10,12H,4,6,8-9H2,(H,22,24)/t10?,12-/m0/s1
InChIKeyXQEPAPIQLIHICJ-KFJBMODSSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 57179456
N-[[3-[3-fluoro-4-[(2S)-thian-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90913950
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[(5S)-3-[3-fluoro-4-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
N-[[(5S)-3-[3-fluoro-4-[(1R)-4-hydroxy-3-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91299786
2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11384243
N-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 110327642
2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90952029
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 20671340
N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 163896499

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide (CID 10237733) is N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide is O=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(C2C=CSCC2)c(F)c1.
What is the InChIKey of N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is XQEPAPIQLIHICJ-KFJBMODSSA-N. The full InChI is InChI=1S/C17H16F4N2O3S/c18-14-7-11(1-2-13(14)10-3-5-27-6-4-10)23-9-12(26-16(23)25)8-22-15(24)17(19,20)21/h1-3,5,7,10,12H,4,6,8-9H2,(H,22,24)/t10?,12-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 404.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).